(4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-[4-(2-methylpropylsulfonyl)phenyl]-2-pyridinyl]pentan-2-one;(4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(4-piperidin-1-ylsulfonylphenyl)-2-pyridinyl]pentan-2-one;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-(3-thiophen-3-yl-2-pyridinyl)ethyl]acetamide;methyl N-[4-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]phenyl]carbamate

C159H138F22N18O11S3 — CID 158705997

IUPAC(4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-[4-(2-methylpropylsulfonyl)phenyl]-2-pyridinyl]pentan-2-one;(4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(4-piperidin-1-ylsulfonylphenyl)-2-pyridinyl]pentan-2-one;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-(3-thiophen-3-yl-2-pyridinyl)ethyl]acetamide;methyl N-[4-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]phenyl]carbamate
SMILESCC(C)CS(=O)(=O)c1ccc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)cc1.COC(=O)Nc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)cc1.Cc1cc(F)cc(C[C@H](NC(=O)Cc2c[nH]c3ccc(F)cc23)c2ncccc2-c2ccsc2)c1.Cc1ccc(-c2cccnc2[C@H](Cc2cc(C)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(F)cc23)cc1.O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1)Cn1nc(C(F)F)c2c1C(F)(F)C1CC21
InChIInChI=1S/C35H32F6N4O3S.C34H31F6N3O3S.C31H25F6N5O3.C31H27F2N3O.C28H23F2N3OS/c36-23-14-20(15-24(37)17-23)13-22(16-25(46)19-45-33-30(32(43-45)34(38)39)28-18-29(28)35(33,40)41)31-27(5-4-10-42-31)21-6-8-26(9-7-21)49(47,48)44-11-2-1-3-12-44;1-18(2)17-47(45,46)25-7-5-20(6-8-25)26-4-3-9-41-30(26)21(10-19-11-22(35)14-23(36)12-19)13-24(44)16-43-32-29(31(42-43)33(37)38)27-15-28(27)34(32,39)40;1-45-30(44)39-19-6-4-16(5-7-19)20-3-2-8-38-26(20)23(11-15-9-17(32)12-18(33)10-15)40-24(43)14-42-28-25(27(41-42)29(34)35)21-13-22(21)31(28,36)37;1-19-5-7-22(8-6-19)26-4-3-11-34-31(26)29(15-21-12-20(2)13-25(33)14-21)36-30(37)16-23-18-35-28-10-9-24(32)17-27(23)28;1-17-9-18(11-22(30)10-17)12-26(28-23(3-2-7-31-28)19-6-8-35-16-19)33-27(34)13-20-15-32-25-5-4-21(29)14-24(20)25/h4-10,14-15,17,22,28-29,34H,1-3,11-13,16,18-19H2;3-9,11-12,14,18,21,27-28,33H,10,13,15-17H2,1-2H3;2-10,12,21-23,29H,11,13-14H2,1H3,(H,39,44)(H,40,43);3-14,17-18,29,35H,15-16H2,1-2H3,(H,36,37);2-11,14-16,26,32H,12-13H2,1H3,(H,33,34)/t22-,28?,29?;21-,27?,28?;21?,22?,23-;29-;26-/m11000/s1
InChIKeyIICRSCCEGOGPEA-IPYNSERISA-N
MW2991.12 g/mol
LogP35.25
Rot. Bonds46

About (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-[4-(2-methylpropylsulfonyl)phenyl]-2-pyridinyl]pentan-2-one;(4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(4-piperidin-1-ylsulfonylphenyl)-2-pyridinyl]pentan-2-one;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-(3-thiophen-3-yl-2-pyridinyl)ethyl]acetamide;methyl N-[4-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]phenyl]carbamate

(4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-[4-(2-methylpropylsulfonyl)phenyl]-2-pyridinyl]pentan-2-one;(4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(4-piperidin-1-ylsulfonylphenyl)-2-pyridinyl]pentan-2-one;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-(3-thiophen-3-yl-2-pyridinyl)ethyl]acetamide;methyl N-[4-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]phenyl]carbamate (PubChem CID 158705997) has the molecular formula C159H138F22N18O11S3 and a molecular weight of 2991.12 g/mol. Its IUPAC name is (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-[4-(2-methylpropylsulfonyl)phenyl]-2-pyridinyl]pentan-2-one;(4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(4-piperidin-1-ylsulfonylphenyl)-2-pyridinyl]pentan-2-one;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-(3-thiophen-3-yl-2-pyridinyl)ethyl]acetamide;methyl N-[4-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]phenyl]carbamate.

Molecular Properties

Compound Name(4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-[4-(2-methylpropylsulfonyl)phenyl]-2-pyridinyl]pentan-2-one;(4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(4-piperidin-1-ylsulfonylphenyl)-2-pyridinyl]pentan-2-one;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-(3-thiophen-3-yl-2-pyridinyl)ethyl]acetamide;methyl N-[4-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]phenyl]carbamate
PubChem CID158705997
Molecular FormulaC159H138F22N18O11S3
Molecular Weight2991.12 g/mol
Exact Mass2988.96
IUPAC Name(4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-[4-(2-methylpropylsulfonyl)phenyl]-2-pyridinyl]pentan-2-one;(4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(4-piperidin-1-ylsulfonylphenyl)-2-pyridinyl]pentan-2-one;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-(3-thiophen-3-yl-2-pyridinyl)ethyl]acetamide;methyl N-[4-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]phenyl]carbamate
SMILESCC(C)CS(=O)(=O)c1ccc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)cc1.COC(=O)Nc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)cc1.Cc1cc(F)cc(C[C@H](NC(=O)Cc2c[nH]c3ccc(F)cc23)c2ncccc2-c2ccsc2)c1.Cc1ccc(-c2cccnc2[C@H](Cc2cc(C)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(F)cc23)cc1.O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1)Cn1nc(C(F)F)c2c1C(F)(F)C1CC21
InChIInChI=1S/C35H32F6N4O3S.C34H31F6N3O3S.C31H25F6N5O3.C31H27F2N3O.C28H23F2N3OS/c36-23-14-20(15-24(37)17-23)13-22(16-25(46)19-45-33-30(32(43-45)34(38)39)28-18-29(28)35(33,40)41)31-27(5-4-10-42-31)21-6-8-26(9-7-21)49(47,48)44-11-2-1-3-12-44;1-18(2)17-47(45,46)25-7-5-20(6-8-25)26-4-3-9-41-30(26)21(10-19-11-22(35)14-23(36)12-19)13-24(44)16-43-32-29(31(42-43)33(37)38)27-15-28(27)34(32,39)40;1-45-30(44)39-19-6-4-16(5-7-19)20-3-2-8-38-26(20)23(11-15-9-17(32)12-18(33)10-15)40-24(43)14-42-28-25(27(41-42)29(34)35)21-13-22(21)31(28,36)37;1-19-5-7-22(8-6-19)26-4-3-11-34-31(26)29(15-21-12-20(2)13-25(33)14-21)36-30(37)16-23-18-35-28-10-9-24(32)17-27(23)28;1-17-9-18(11-22(30)10-17)12-26(28-23(3-2-7-31-28)19-6-8-35-16-19)33-27(34)13-20-15-32-25-5-4-21(29)14-24(20)25/h4-10,14-15,17,22,28-29,34H,1-3,11-13,16,18-19H2;3-9,11-12,14,18,21,27-28,33H,10,13,15-17H2,1-2H3;2-10,12,21-23,29H,11,13-14H2,1H3,(H,39,44)(H,40,43);3-14,17-18,29,35H,15-16H2,1-2H3,(H,36,37);2-11,14-16,26,32H,12-13H2,1H3,(H,33,34)/t22-,28?,29?;21-,27?,28?;21?,22?,23-;29-;26-/m11000/s1
InChIKeyIICRSCCEGOGPEA-IPYNSERISA-N
XLogP35.25
TPSA380.78 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds46
Heavy Atoms213
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002991.12
LogP ≤ 535.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Analyze (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-[4-(2-methylpropylsulfonyl)phenyl]-2-pyridinyl]pentan-2-one;(4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(4-piperidin-1-ylsulfonylphenyl)-2-pyridinyl]pentan-2-one;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-(3-thiophen-3-yl-2-pyridinyl)ethyl]acetamide;methyl N-[4-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]phenyl]carbamate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-[4-(2-methylpropylsulfonyl)phenyl]-2-pyridinyl]pentan-2-one;(4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(4-piperidin-1-ylsulfonylphenyl)-2-pyridinyl]pentan-2-one;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-(3-thiophen-3-yl-2-pyridinyl)ethyl]acetamide;methyl N-[4-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]phenyl]carbamate?
The IUPAC name of (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-[4-(2-methylpropylsulfonyl)phenyl]-2-pyridinyl]pentan-2-one;(4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(4-piperidin-1-ylsulfonylphenyl)-2-pyridinyl]pentan-2-one;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-(3-thiophen-3-yl-2-pyridinyl)ethyl]acetamide;methyl N-[4-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]phenyl]carbamate (CID 158705997) is (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-[4-(2-methylpropylsulfonyl)phenyl]-2-pyridinyl]pentan-2-one;(4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(4-piperidin-1-ylsulfonylphenyl)-2-pyridinyl]pentan-2-one;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-(3-thiophen-3-yl-2-pyridinyl)ethyl]acetamide;methyl N-[4-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]phenyl]carbamate.
What is the SMILES notation for (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-[4-(2-methylpropylsulfonyl)phenyl]-2-pyridinyl]pentan-2-one;(4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(4-piperidin-1-ylsulfonylphenyl)-2-pyridinyl]pentan-2-one;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-(3-thiophen-3-yl-2-pyridinyl)ethyl]acetamide;methyl N-[4-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]phenyl]carbamate?
The canonical SMILES for (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-[4-(2-methylpropylsulfonyl)phenyl]-2-pyridinyl]pentan-2-one;(4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(4-piperidin-1-ylsulfonylphenyl)-2-pyridinyl]pentan-2-one;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-(3-thiophen-3-yl-2-pyridinyl)ethyl]acetamide;methyl N-[4-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]phenyl]carbamate is CC(C)CS(=O)(=O)c1ccc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)cc1.COC(=O)Nc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)cc1.Cc1cc(F)cc(C[C@H](NC(=O)Cc2c[nH]c3ccc(F)cc23)c2ncccc2-c2ccsc2)c1.Cc1ccc(-c2cccnc2[C@H](Cc2cc(C)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(F)cc23)cc1.O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1)Cn1nc(C(F)F)c2c1C(F)(F)C1CC21.
What is the InChIKey of (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-[4-(2-methylpropylsulfonyl)phenyl]-2-pyridinyl]pentan-2-one;(4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(4-piperidin-1-ylsulfonylphenyl)-2-pyridinyl]pentan-2-one;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-(3-thiophen-3-yl-2-pyridinyl)ethyl]acetamide;methyl N-[4-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]phenyl]carbamate?
The InChIKey is IICRSCCEGOGPEA-IPYNSERISA-N. The full InChI is InChI=1S/C35H32F6N4O3S.C34H31F6N3O3S.C31H25F6N5O3.C31H27F2N3O.C28H23F2N3OS/c36-23-14-20(15-24(37)17-23)13-22(16-25(46)19-45-33-30(32(43-45)34(38)39)28-18-29(28)35(33,40)41)31-27(5-4-10-42-31)21-6-8-26(9-7-21)49(47,48)44-11-2-1-3-12-44;1-18(2)17-47(45,46)25-7-5-20(6-8-25)26-4-3-9-41-30(26)21(10-19-11-22(35)14-23(36)12-19)13-24(44)16-43-32-29(31(42-43)33(37)38)27-15-28(27)34(32,39)40;1-45-30(44)39-19-6-4-16(5-7-19)20-3-2-8-38-26(20)23(11-15-9-17(32)12-18(33)10-15)40-24(43)14-42-28-25(27(41-42)29(34)35)21-13-22(21)31(28,36)37;1-19-5-7-22(8-6-19)26-4-3-11-34-31(26)29(15-21-12-20(2)13-25(33)14-21)36-30(37)16-23-18-35-28-10-9-24(32)17-27(23)28;1-17-9-18(11-22(30)10-17)12-26(28-23(3-2-7-31-28)19-6-8-35-16-19)33-27(34)13-20-15-32-25-5-4-21(29)14-24(20)25/h4-10,14-15,17,22,28-29,34H,1-3,11-13,16,18-19H2;3-9,11-12,14,18,21,27-28,33H,10,13,15-17H2,1-2H3;2-10,12,21-23,29H,11,13-14H2,1H3,(H,39,44)(H,40,43);3-14,17-18,29,35H,15-16H2,1-2H3,(H,36,37);2-11,14-16,26,32H,12-13H2,1H3,(H,33,34)/t22-,28?,29?;21-,27?,28?;21?,22?,23-;29-;26-/m11000/s1.
What are the key properties of (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-[4-(2-methylpropylsulfonyl)phenyl]-2-pyridinyl]pentan-2-one;(4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(4-piperidin-1-ylsulfonylphenyl)-2-pyridinyl]pentan-2-one;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-(3-thiophen-3-yl-2-pyridinyl)ethyl]acetamide;methyl N-[4-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]phenyl]carbamate?
(4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-[4-(2-methylpropylsulfonyl)phenyl]-2-pyridinyl]pentan-2-one;(4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(4-piperidin-1-ylsulfonylphenyl)-2-pyridinyl]pentan-2-one;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-(3-thiophen-3-yl-2-pyridinyl)ethyl]acetamide;methyl N-[4-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]phenyl]carbamate has a molecular weight of 2991.12 g/mol, XLogP of 35.25, 46 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-[4-(2-methylpropylsulfonyl)phenyl]-2-pyridinyl]pentan-2-one;(4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(4-piperidin-1-ylsulfonylphenyl)-2-pyridinyl]pentan-2-one;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-(3-thiophen-3-yl-2-pyridinyl)ethyl]acetamide;methyl N-[4-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]phenyl]carbamate is sourced from PubChem (CID 158705997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).