(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;methyl N-[4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]phenyl]carbamate

C132H116F20N14O10S2 — CID 157183961

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;methyl N-[4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-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;methyl N-[4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]phenyl]carbamate (PubChem CID 157183961) has the molecular formula C132H116F20N14O10S2 and a molecular weight of 2502.56 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;methyl N-[4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-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;methyl N-[4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]phenyl]carbamate
• PubChem CID: 157183961
• Molecular Formula: C132H116F20N14O10S2
• Molecular Weight: 2502.56 g/mol
• Exact Mass: 2500.81
• 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;methyl N-[4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]phenyl]carbamate
• SMILES: 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](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)cc1.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
• InChI: InChI=1S/C35H32F6N4O3S.C34H31F6N3O3S.C32H26F6N4O3.C31H27F2N3O/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;1-45-31(44)40-21-6-4-17(5-7-21)23-3-2-8-39-27(23)18(9-16-10-19(33)13-20(34)11-16)12-22(43)15-42-29-26(28(41-42)30(35)36)24-14-25(24)32(29,37)38;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/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;2-8,10-11,13,18,24-25,30H,9,12,14-15H2,1H3,(H,40,44);3-14,17-18,29,35H,15-16H2,1-2H3,(H,36,37)/t22-,28?,29?;21-,27?,28?;18-,24?,25?;29-/m1110/s1
• InChIKey: AOWVNZLSVHAYRZ-UCUMSMNMSA-N
• XLogP: 29.62
• TPSA: 310.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 40
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2502.56
LogP ≤ 5	29.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

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;methyl N-[4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-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;methyl N-[4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]phenyl]carbamate (CID 157183961) 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;methyl N-[4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-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;methyl N-[4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-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;methyl N-[4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-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](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)cc1.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;methyl N-[4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]phenyl]carbamate?

The InChIKey is AOWVNZLSVHAYRZ-UCUMSMNMSA-N. The full InChI is InChI=1S/C35H32F6N4O3S.C34H31F6N3O3S.C32H26F6N4O3.C31H27F2N3O/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;1-45-31(44)40-21-6-4-17(5-7-21)23-3-2-8-39-27(23)18(9-16-10-19(33)13-20(34)11-16)12-22(43)15-42-29-26(28(41-42)30(35)36)24-14-25(24)32(29,37)38;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/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;2-8,10-11,13,18,24-25,30H,9,12,14-15H2,1H3,(H,40,44);3-14,17-18,29,35H,15-16H2,1-2H3,(H,36,37)/t22-,28?,29?;21-,27?,28?;18-,24?,25?;29-/m1110/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;methyl N-[4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-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;methyl N-[4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]phenyl]carbamate has a molecular weight of 2502.56 g/mol, XLogP of 29.62, 40 rotatable bonds, 3 hydrogen bond donors, and 20 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;methyl N-[4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]phenyl]carbamate is sourced from PubChem (CID 157183961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).