2-(1,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(2,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(3-fluoro-1-methylpyrazol-4-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methylpyrimidin-5-yl)acetamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide

C160H210F25N31O13 — CID 162116654

IUPAC2-(1,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(2,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(3-fluoro-1-methylpyrazol-4-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methylpyrimidin-5-yl)acetamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide
SMILESCC(Oc1ccc2c(n1)CCN(CCC1(F)CCC(NC(=O)Cc3cn(C)nc3F)CC1)CC2)C(F)(F)F.CC(Oc1ccc2c(n1)CCN(CCC1(F)CCC(NC(=O)c3cccc(=O)n3C)CC1)CC2)C(F)(F)F.Cc1nc(CC(=O)NC2CCC(F)(CCN3CCc4ccc(OC(C)C(F)(F)F)nc4CC3)CC2)n(C)n1.Cc1nc(CC(=O)NC2CCC(F)(CCN3CCc4ccc(OC(C)C(F)(F)F)nc4CC3)CC2)nn1C.Cc1ncc(C=CC(=O)NC2CCC(F)(CCN3CCc4ccc(OC(C)C(F)(F)F)nc4CC3)CC2)cn1.Cc1ncc(CC(=O)NC2CCC(F)(CCN3CCc4ccc(OC(C)C(F)(F)F)nc4CC3)CC2)cn1
InChIInChI=1S/C28H35F4N5O2.C27H35F4N5O2.C27H34F4N4O3.C26H34F5N5O2.2C26H36F4N6O2/c1-19(28(30,31)32)39-26-6-4-22-9-14-37(15-10-24(22)36-26)16-13-27(29)11-7-23(8-12-27)35-25(38)5-3-21-17-33-20(2)34-18-21;1-18(27(29,30)31)38-25-4-3-21-7-12-36(13-8-23(21)35-25)14-11-26(28)9-5-22(6-10-26)34-24(37)15-20-16-32-19(2)33-17-20;1-18(27(29,30)31)38-23-7-6-19-10-15-35(16-11-21(19)33-23)17-14-26(28)12-8-20(9-13-26)32-25(37)22-4-3-5-24(36)34(22)2;1-17(26(29,30)31)38-23-4-3-18-7-12-36(13-8-21(18)33-23)14-11-25(28)9-5-20(6-10-25)32-22(37)15-19-16-35(2)34-24(19)27;1-17(26(28,29)30)38-24-5-4-19-8-13-36(14-9-21(19)33-24)15-12-25(27)10-6-20(7-11-25)32-23(37)16-22-31-18(2)35(3)34-22;1-17(26(28,29)30)38-24-5-4-19-8-13-36(14-9-21(19)33-24)15-12-25(27)10-6-20(7-11-25)32-23(37)16-22-31-18(2)34-35(22)3/h3-6,17-19,23H,7-16H2,1-2H3,(H,35,38);3-4,16-18,22H,5-15H2,1-2H3,(H,34,37);3-7,18,20H,8-17H2,1-2H3,(H,32,37);3-4,16-17,20H,5-15H2,1-2H3,(H,32,37);2*4-5,17,20H,6-16H2,1-3H3,(H,32,37)
InChIKeyZGVXJLLUDNQYRS-UHFFFAOYSA-N
MW3250.59 g/mol
LogP24.45
Rot. Bonds47

About 2-(1,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(2,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(3-fluoro-1-methylpyrazol-4-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methylpyrimidin-5-yl)acetamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide

2-(1,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(2,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(3-fluoro-1-methylpyrazol-4-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methylpyrimidin-5-yl)acetamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide (PubChem CID 162116654) has the molecular formula C160H210F25N31O13 and a molecular weight of 3250.59 g/mol. Its IUPAC name is 2-(1,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(2,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(3-fluoro-1-methylpyrazol-4-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methylpyrimidin-5-yl)acetamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide.

Molecular Properties

Compound Name2-(1,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(2,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(3-fluoro-1-methylpyrazol-4-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methylpyrimidin-5-yl)acetamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide
PubChem CID162116654
Molecular FormulaC160H210F25N31O13
Molecular Weight3250.59 g/mol
Exact Mass3248.63
IUPAC Name2-(1,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(2,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(3-fluoro-1-methylpyrazol-4-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methylpyrimidin-5-yl)acetamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide
SMILESCC(Oc1ccc2c(n1)CCN(CCC1(F)CCC(NC(=O)Cc3cn(C)nc3F)CC1)CC2)C(F)(F)F.CC(Oc1ccc2c(n1)CCN(CCC1(F)CCC(NC(=O)c3cccc(=O)n3C)CC1)CC2)C(F)(F)F.Cc1nc(CC(=O)NC2CCC(F)(CCN3CCc4ccc(OC(C)C(F)(F)F)nc4CC3)CC2)n(C)n1.Cc1nc(CC(=O)NC2CCC(F)(CCN3CCc4ccc(OC(C)C(F)(F)F)nc4CC3)CC2)nn1C.Cc1ncc(C=CC(=O)NC2CCC(F)(CCN3CCc4ccc(OC(C)C(F)(F)F)nc4CC3)CC2)cn1.Cc1ncc(CC(=O)NC2CCC(F)(CCN3CCc4ccc(OC(C)C(F)(F)F)nc4CC3)CC2)cn1
InChIInChI=1S/C28H35F4N5O2.C27H35F4N5O2.C27H34F4N4O3.C26H34F5N5O2.2C26H36F4N6O2/c1-19(28(30,31)32)39-26-6-4-22-9-14-37(15-10-24(22)36-26)16-13-27(29)11-7-23(8-12-27)35-25(38)5-3-21-17-33-20(2)34-18-21;1-18(27(29,30)31)38-25-4-3-21-7-12-36(13-8-23(21)35-25)14-11-26(28)9-5-22(6-10-26)34-24(37)15-20-16-32-19(2)33-17-20;1-18(27(29,30)31)38-23-7-6-19-10-15-35(16-11-21(19)33-23)17-14-26(28)12-8-20(9-13-26)32-25(37)22-4-3-5-24(36)34(22)2;1-17(26(29,30)31)38-23-4-3-18-7-12-36(13-8-21(18)33-23)14-11-25(28)9-5-20(6-10-25)32-22(37)15-19-16-35(2)34-24(19)27;1-17(26(28,29)30)38-24-5-4-19-8-13-36(14-9-21(19)33-24)15-12-25(27)10-6-20(7-11-25)32-23(37)16-22-31-18(2)35(3)34-22;1-17(26(28,29)30)38-24-5-4-19-8-13-36(14-9-21(19)33-24)15-12-25(27)10-6-20(7-11-25)32-23(37)16-22-31-18(2)34-35(22)3/h3-6,17-19,23H,7-16H2,1-2H3,(H,35,38);3-4,16-18,22H,5-15H2,1-2H3,(H,34,37);3-7,18,20H,8-17H2,1-2H3,(H,32,37);3-4,16-17,20H,5-15H2,1-2H3,(H,32,37);2*4-5,17,20H,6-16H2,1-3H3,(H,32,37)
InChIKeyZGVXJLLUDNQYRS-UHFFFAOYSA-N
XLogP24.45
TPSA479.56 Ų
H-Bond Donors6
H-Bond Acceptors38
Rotatable Bonds47
Heavy Atoms229
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003250.59
LogP ≤ 524.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(1,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(2,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(3-fluoro-1-methylpyrazol-4-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methylpyrimidin-5-yl)acetamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(2,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(3-fluoro-1-methylpyrazol-4-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methylpyrimidin-5-yl)acetamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide?
The IUPAC name of 2-(1,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(2,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(3-fluoro-1-methylpyrazol-4-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methylpyrimidin-5-yl)acetamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide (CID 162116654) is 2-(1,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(2,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(3-fluoro-1-methylpyrazol-4-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methylpyrimidin-5-yl)acetamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide.
What is the SMILES notation for 2-(1,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(2,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(3-fluoro-1-methylpyrazol-4-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methylpyrimidin-5-yl)acetamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide?
The canonical SMILES for 2-(1,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(2,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(3-fluoro-1-methylpyrazol-4-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methylpyrimidin-5-yl)acetamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide is CC(Oc1ccc2c(n1)CCN(CCC1(F)CCC(NC(=O)Cc3cn(C)nc3F)CC1)CC2)C(F)(F)F.CC(Oc1ccc2c(n1)CCN(CCC1(F)CCC(NC(=O)c3cccc(=O)n3C)CC1)CC2)C(F)(F)F.Cc1nc(CC(=O)NC2CCC(F)(CCN3CCc4ccc(OC(C)C(F)(F)F)nc4CC3)CC2)n(C)n1.Cc1nc(CC(=O)NC2CCC(F)(CCN3CCc4ccc(OC(C)C(F)(F)F)nc4CC3)CC2)nn1C.Cc1ncc(C=CC(=O)NC2CCC(F)(CCN3CCc4ccc(OC(C)C(F)(F)F)nc4CC3)CC2)cn1.Cc1ncc(CC(=O)NC2CCC(F)(CCN3CCc4ccc(OC(C)C(F)(F)F)nc4CC3)CC2)cn1.
What is the InChIKey of 2-(1,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(2,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(3-fluoro-1-methylpyrazol-4-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methylpyrimidin-5-yl)acetamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide?
The InChIKey is ZGVXJLLUDNQYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F4N5O2.C27H35F4N5O2.C27H34F4N4O3.C26H34F5N5O2.2C26H36F4N6O2/c1-19(28(30,31)32)39-26-6-4-22-9-14-37(15-10-24(22)36-26)16-13-27(29)11-7-23(8-12-27)35-25(38)5-3-21-17-33-20(2)34-18-21;1-18(27(29,30)31)38-25-4-3-21-7-12-36(13-8-23(21)35-25)14-11-26(28)9-5-22(6-10-26)34-24(37)15-20-16-32-19(2)33-17-20;1-18(27(29,30)31)38-23-7-6-19-10-15-35(16-11-21(19)33-23)17-14-26(28)12-8-20(9-13-26)32-25(37)22-4-3-5-24(36)34(22)2;1-17(26(29,30)31)38-23-4-3-18-7-12-36(13-8-21(18)33-23)14-11-25(28)9-5-20(6-10-25)32-22(37)15-19-16-35(2)34-24(19)27;1-17(26(28,29)30)38-24-5-4-19-8-13-36(14-9-21(19)33-24)15-12-25(27)10-6-20(7-11-25)32-23(37)16-22-31-18(2)35(3)34-22;1-17(26(28,29)30)38-24-5-4-19-8-13-36(14-9-21(19)33-24)15-12-25(27)10-6-20(7-11-25)32-23(37)16-22-31-18(2)34-35(22)3/h3-6,17-19,23H,7-16H2,1-2H3,(H,35,38);3-4,16-18,22H,5-15H2,1-2H3,(H,34,37);3-7,18,20H,8-17H2,1-2H3,(H,32,37);3-4,16-17,20H,5-15H2,1-2H3,(H,32,37);2*4-5,17,20H,6-16H2,1-3H3,(H,32,37).
What are the key properties of 2-(1,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(2,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(3-fluoro-1-methylpyrazol-4-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methylpyrimidin-5-yl)acetamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide?
2-(1,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(2,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(3-fluoro-1-methylpyrazol-4-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methylpyrimidin-5-yl)acetamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide has a molecular weight of 3250.59 g/mol, XLogP of 24.45, 47 rotatable bonds, 6 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(2,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(3-fluoro-1-methylpyrazol-4-yl)-N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methylpyrimidin-5-yl)acetamide;N-[4-fluoro-4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide is sourced from PubChem (CID 162116654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).