(3R)-5-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(4,4-difluorocyclohexyl)-3-thiophen-3-ylpentan-1-one;N-[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide;N-[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]cyclohexanecarboxamide;(3R)-1-(4,4-difluorocyclohexyl)-5-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-thiophen-3-ylpentan-1-one;N-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide;N-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]cyclohexanecarboxamide

C182H260F4N28O12S6 — CID 158683771

IUPAC(3R)-5-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(4,4-difluorocyclohexyl)-3-thiophen-3-ylpentan-1-one;N-[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide;N-[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]cyclohexanecarboxamide;(3R)-1-(4,4-difluorocyclohexyl)-5-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-thiophen-3-ylpentan-1-one;N-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide;N-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]cyclohexanecarboxamide
SMILESCC(=O)N1CCc2c(nc(C)n2C2CC3CCC(C2)N3CC[C@H](CC(=O)C2CCC(F)(F)CC2)c2ccsc2)C1.CC(=O)N1CCc2c(nc(C)n2C2CC3CCC(C2)N3CC[C@H](NC(=O)C2CCCCC2)c2ccc(C)s2)C1.CC(=O)N[C@@H](CCN1C2CCC1CC(n1c(C)nc3c1CCN(C(=O)C(C)C)C3)C2)c1ccc(C)s1.CC(=O)N[C@@H](CCN1C2CCC1CC(n1c(C)nc3c1CCN(C(C)=O)C3)C2)c1ccc(C)s1.Cc1ccc([C@H](CCN2C3CCC2CC(n2c(C)nc4c2CCN(C(=O)C(C)C)C4)C3)NC(=O)C2CCCCC2)s1.Cc1nc2c(n1C1CC3CCC(C1)N3CC[C@H](CC(=O)C1CCC(F)(F)CC1)c1ccsc1)CCN(C(=O)C(C)C)C2
InChIInChI=1S/C33H46F2N4O2S.C33H49N5O2S.C31H42F2N4O2S.C31H45N5O2S.C28H41N5O2S.C26H37N5O2S/c1-21(2)32(41)37-13-9-30-29(19-37)36-22(3)39(30)28-17-26-4-5-27(18-28)38(26)14-8-24(25-10-15-42-20-25)16-31(40)23-6-11-33(34,35)12-7-23;1-21(2)33(40)36-16-15-30-29(20-36)34-23(4)38(30)27-18-25-11-12-26(19-27)37(25)17-14-28(31-13-10-22(3)41-31)35-32(39)24-8-6-5-7-9-24;1-20-34-28-18-35(21(2)38)12-8-29(28)37(20)27-16-25-3-4-26(17-27)36(25)13-7-23(24-9-14-40-19-24)15-30(39)22-5-10-31(32,33)11-6-22;1-20-9-12-30(39-20)27(33-31(38)23-7-5-4-6-8-23)13-16-35-24-10-11-25(35)18-26(17-24)36-21(2)32-28-19-34(22(3)37)15-14-29(28)36;1-17(2)28(35)31-12-11-26-25(16-31)29-19(4)33(26)23-14-21-7-8-22(15-23)32(21)13-10-24(30-20(5)34)27-9-6-18(3)36-27;1-16-5-8-26(34-16)23(28-18(3)32)9-12-30-20-6-7-21(30)14-22(13-20)31-17(2)27-24-15-29(19(4)33)11-10-25(24)31/h10,15,20-21,23-24,26-28H,4-9,11-14,16-19H2,1-3H3;10,13,21,24-28H,5-9,11-12,14-20H2,1-4H3,(H,35,39);9,14,19,22-23,25-27H,3-8,10-13,15-18H2,1-2H3;9,12,23-27H,4-8,10-11,13-19H2,1-3H3,(H,33,38);6,9,17,21-24H,7-8,10-16H2,1-5H3,(H,30,34);5,8,20-23H,6-7,9-15H2,1-4H3,(H,28,32)/t24-,26?,27?,28?;25?,26?,27?,28-;23-,25?,26?,27?;24?,25?,26?,27-;21?,22?,23?,24-;20?,21?,22?,23-/m101000/s1
InChIKeyIFLWIMZINVCYEE-VUWIPOSOSA-N
MW3300.66 g/mol
LogP33.20
Rot. Bonds45

About (3R)-5-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(4,4-difluorocyclohexyl)-3-thiophen-3-ylpentan-1-one;N-[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide;N-[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]cyclohexanecarboxamide;(3R)-1-(4,4-difluorocyclohexyl)-5-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-thiophen-3-ylpentan-1-one;N-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide;N-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]cyclohexanecarboxamide

(3R)-5-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(4,4-difluorocyclohexyl)-3-thiophen-3-ylpentan-1-one;N-[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide;N-[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]cyclohexanecarboxamide;(3R)-1-(4,4-difluorocyclohexyl)-5-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-thiophen-3-ylpentan-1-one;N-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide;N-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]cyclohexanecarboxamide (PubChem CID 158683771) has the molecular formula C182H260F4N28O12S6 and a molecular weight of 3300.66 g/mol. Its IUPAC name is (3R)-5-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(4,4-difluorocyclohexyl)-3-thiophen-3-ylpentan-1-one;N-[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide;N-[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]cyclohexanecarboxamide;(3R)-1-(4,4-difluorocyclohexyl)-5-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-thiophen-3-ylpentan-1-one;N-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide;N-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]cyclohexanecarboxamide.

Molecular Properties

Compound Name(3R)-5-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(4,4-difluorocyclohexyl)-3-thiophen-3-ylpentan-1-one;N-[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide;N-[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]cyclohexanecarboxamide;(3R)-1-(4,4-difluorocyclohexyl)-5-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-thiophen-3-ylpentan-1-one;N-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide;N-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]cyclohexanecarboxamide
PubChem CID158683771
Molecular FormulaC182H260F4N28O12S6
Molecular Weight3300.66 g/mol
Exact Mass3297.89
IUPAC Name(3R)-5-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(4,4-difluorocyclohexyl)-3-thiophen-3-ylpentan-1-one;N-[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide;N-[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]cyclohexanecarboxamide;(3R)-1-(4,4-difluorocyclohexyl)-5-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-thiophen-3-ylpentan-1-one;N-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide;N-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]cyclohexanecarboxamide
SMILESCC(=O)N1CCc2c(nc(C)n2C2CC3CCC(C2)N3CC[C@H](CC(=O)C2CCC(F)(F)CC2)c2ccsc2)C1.CC(=O)N1CCc2c(nc(C)n2C2CC3CCC(C2)N3CC[C@H](NC(=O)C2CCCCC2)c2ccc(C)s2)C1.CC(=O)N[C@@H](CCN1C2CCC1CC(n1c(C)nc3c1CCN(C(=O)C(C)C)C3)C2)c1ccc(C)s1.CC(=O)N[C@@H](CCN1C2CCC1CC(n1c(C)nc3c1CCN(C(C)=O)C3)C2)c1ccc(C)s1.Cc1ccc([C@H](CCN2C3CCC2CC(n2c(C)nc4c2CCN(C(=O)C(C)C)C4)C3)NC(=O)C2CCCCC2)s1.Cc1nc2c(n1C1CC3CCC(C1)N3CC[C@H](CC(=O)C1CCC(F)(F)CC1)c1ccsc1)CCN(C(=O)C(C)C)C2
InChIInChI=1S/C33H46F2N4O2S.C33H49N5O2S.C31H42F2N4O2S.C31H45N5O2S.C28H41N5O2S.C26H37N5O2S/c1-21(2)32(41)37-13-9-30-29(19-37)36-22(3)39(30)28-17-26-4-5-27(18-28)38(26)14-8-24(25-10-15-42-20-25)16-31(40)23-6-11-33(34,35)12-7-23;1-21(2)33(40)36-16-15-30-29(20-36)34-23(4)38(30)27-18-25-11-12-26(19-27)37(25)17-14-28(31-13-10-22(3)41-31)35-32(39)24-8-6-5-7-9-24;1-20-34-28-18-35(21(2)38)12-8-29(28)37(20)27-16-25-3-4-26(17-27)36(25)13-7-23(24-9-14-40-19-24)15-30(39)22-5-10-31(32,33)11-6-22;1-20-9-12-30(39-20)27(33-31(38)23-7-5-4-6-8-23)13-16-35-24-10-11-25(35)18-26(17-24)36-21(2)32-28-19-34(22(3)37)15-14-29(28)36;1-17(2)28(35)31-12-11-26-25(16-31)29-19(4)33(26)23-14-21-7-8-22(15-23)32(21)13-10-24(30-20(5)34)27-9-6-18(3)36-27;1-16-5-8-26(34-16)23(28-18(3)32)9-12-30-20-6-7-21(30)14-22(13-20)31-17(2)27-24-15-29(19(4)33)11-10-25(24)31/h10,15,20-21,23-24,26-28H,4-9,11-14,16-19H2,1-3H3;10,13,21,24-28H,5-9,11-12,14-20H2,1-4H3,(H,35,39);9,14,19,22-23,25-27H,3-8,10-13,15-18H2,1-2H3;9,12,23-27H,4-8,10-11,13-19H2,1-3H3,(H,33,38);6,9,17,21-24H,7-8,10-16H2,1-5H3,(H,30,34);5,8,20-23H,6-7,9-15H2,1-4H3,(H,28,32)/t24-,26?,27?,28?;25?,26?,27?,28-;23-,25?,26?,27?;24?,25?,26?,27-;21?,22?,23?,24-;20?,21?,22?,23-/m101000/s1
InChIKeyIFLWIMZINVCYEE-VUWIPOSOSA-N
XLogP33.20
TPSA398.76 Ų
H-Bond Donors4
H-Bond Acceptors36
Rotatable Bonds45
Heavy Atoms232
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003300.66
LogP ≤ 533.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1036

Analyze (3R)-5-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(4,4-difluorocyclohexyl)-3-thiophen-3-ylpentan-1-one;N-[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide;N-[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]cyclohexanecarboxamide;(3R)-1-(4,4-difluorocyclohexyl)-5-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-thiophen-3-ylpentan-1-one;N-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide;N-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]cyclohexanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(4,4-difluorocyclohexyl)-3-thiophen-3-ylpentan-1-one;N-[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide;N-[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]cyclohexanecarboxamide;(3R)-1-(4,4-difluorocyclohexyl)-5-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-thiophen-3-ylpentan-1-one;N-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide;N-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]cyclohexanecarboxamide?
The IUPAC name of (3R)-5-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(4,4-difluorocyclohexyl)-3-thiophen-3-ylpentan-1-one;N-[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide;N-[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]cyclohexanecarboxamide;(3R)-1-(4,4-difluorocyclohexyl)-5-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-thiophen-3-ylpentan-1-one;N-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide;N-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]cyclohexanecarboxamide (CID 158683771) is (3R)-5-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(4,4-difluorocyclohexyl)-3-thiophen-3-ylpentan-1-one;N-[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide;N-[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]cyclohexanecarboxamide;(3R)-1-(4,4-difluorocyclohexyl)-5-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-thiophen-3-ylpentan-1-one;N-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide;N-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]cyclohexanecarboxamide.
What is the SMILES notation for (3R)-5-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(4,4-difluorocyclohexyl)-3-thiophen-3-ylpentan-1-one;N-[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide;N-[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]cyclohexanecarboxamide;(3R)-1-(4,4-difluorocyclohexyl)-5-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-thiophen-3-ylpentan-1-one;N-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide;N-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]cyclohexanecarboxamide?
The canonical SMILES for (3R)-5-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(4,4-difluorocyclohexyl)-3-thiophen-3-ylpentan-1-one;N-[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide;N-[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]cyclohexanecarboxamide;(3R)-1-(4,4-difluorocyclohexyl)-5-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-thiophen-3-ylpentan-1-one;N-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide;N-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]cyclohexanecarboxamide is CC(=O)N1CCc2c(nc(C)n2C2CC3CCC(C2)N3CC[C@H](CC(=O)C2CCC(F)(F)CC2)c2ccsc2)C1.CC(=O)N1CCc2c(nc(C)n2C2CC3CCC(C2)N3CC[C@H](NC(=O)C2CCCCC2)c2ccc(C)s2)C1.CC(=O)N[C@@H](CCN1C2CCC1CC(n1c(C)nc3c1CCN(C(=O)C(C)C)C3)C2)c1ccc(C)s1.CC(=O)N[C@@H](CCN1C2CCC1CC(n1c(C)nc3c1CCN(C(C)=O)C3)C2)c1ccc(C)s1.Cc1ccc([C@H](CCN2C3CCC2CC(n2c(C)nc4c2CCN(C(=O)C(C)C)C4)C3)NC(=O)C2CCCCC2)s1.Cc1nc2c(n1C1CC3CCC(C1)N3CC[C@H](CC(=O)C1CCC(F)(F)CC1)c1ccsc1)CCN(C(=O)C(C)C)C2.
What is the InChIKey of (3R)-5-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(4,4-difluorocyclohexyl)-3-thiophen-3-ylpentan-1-one;N-[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide;N-[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]cyclohexanecarboxamide;(3R)-1-(4,4-difluorocyclohexyl)-5-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-thiophen-3-ylpentan-1-one;N-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide;N-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]cyclohexanecarboxamide?
The InChIKey is IFLWIMZINVCYEE-VUWIPOSOSA-N. The full InChI is InChI=1S/C33H46F2N4O2S.C33H49N5O2S.C31H42F2N4O2S.C31H45N5O2S.C28H41N5O2S.C26H37N5O2S/c1-21(2)32(41)37-13-9-30-29(19-37)36-22(3)39(30)28-17-26-4-5-27(18-28)38(26)14-8-24(25-10-15-42-20-25)16-31(40)23-6-11-33(34,35)12-7-23;1-21(2)33(40)36-16-15-30-29(20-36)34-23(4)38(30)27-18-25-11-12-26(19-27)37(25)17-14-28(31-13-10-22(3)41-31)35-32(39)24-8-6-5-7-9-24;1-20-34-28-18-35(21(2)38)12-8-29(28)37(20)27-16-25-3-4-26(17-27)36(25)13-7-23(24-9-14-40-19-24)15-30(39)22-5-10-31(32,33)11-6-22;1-20-9-12-30(39-20)27(33-31(38)23-7-5-4-6-8-23)13-16-35-24-10-11-25(35)18-26(17-24)36-21(2)32-28-19-34(22(3)37)15-14-29(28)36;1-17(2)28(35)31-12-11-26-25(16-31)29-19(4)33(26)23-14-21-7-8-22(15-23)32(21)13-10-24(30-20(5)34)27-9-6-18(3)36-27;1-16-5-8-26(34-16)23(28-18(3)32)9-12-30-20-6-7-21(30)14-22(13-20)31-17(2)27-24-15-29(19(4)33)11-10-25(24)31/h10,15,20-21,23-24,26-28H,4-9,11-14,16-19H2,1-3H3;10,13,21,24-28H,5-9,11-12,14-20H2,1-4H3,(H,35,39);9,14,19,22-23,25-27H,3-8,10-13,15-18H2,1-2H3;9,12,23-27H,4-8,10-11,13-19H2,1-3H3,(H,33,38);6,9,17,21-24H,7-8,10-16H2,1-5H3,(H,30,34);5,8,20-23H,6-7,9-15H2,1-4H3,(H,28,32)/t24-,26?,27?,28?;25?,26?,27?,28-;23-,25?,26?,27?;24?,25?,26?,27-;21?,22?,23?,24-;20?,21?,22?,23-/m101000/s1.
What are the key properties of (3R)-5-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(4,4-difluorocyclohexyl)-3-thiophen-3-ylpentan-1-one;N-[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide;N-[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]cyclohexanecarboxamide;(3R)-1-(4,4-difluorocyclohexyl)-5-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-thiophen-3-ylpentan-1-one;N-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide;N-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]cyclohexanecarboxamide?
(3R)-5-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(4,4-difluorocyclohexyl)-3-thiophen-3-ylpentan-1-one;N-[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide;N-[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]cyclohexanecarboxamide;(3R)-1-(4,4-difluorocyclohexyl)-5-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-thiophen-3-ylpentan-1-one;N-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide;N-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]cyclohexanecarboxamide has a molecular weight of 3300.66 g/mol, XLogP of 33.20, 45 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(4,4-difluorocyclohexyl)-3-thiophen-3-ylpentan-1-one;N-[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide;N-[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]cyclohexanecarboxamide;(3R)-1-(4,4-difluorocyclohexyl)-5-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-thiophen-3-ylpentan-1-one;N-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide;N-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]cyclohexanecarboxamide is sourced from PubChem (CID 158683771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).