(4R)-4-[3-[3-(cyclopropylmethylsulfonyl)phenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)pentan-2-one;(4R)-1-[4-(difluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(3-ethyl-4-fluorophenyl)-2-pyridinyl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(3-ethyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one

C125H111F21N14O6S — CID 157143465

About (4R)-4-[3-[3-(cyclopropylmethylsulfonyl)phenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)pentan-2-one;(4R)-1-[4-(difluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(3-ethyl-4-fluorophenyl)-2-pyridinyl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(3-ethyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one

(4R)-4-[3-[3-(cyclopropylmethylsulfonyl)phenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)pentan-2-one;(4R)-1-[4-(difluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(3-ethyl-4-fluorophenyl)-2-pyridinyl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(3-ethyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one (PubChem CID 157143465) has the molecular formula C125H111F21N14O6S and a molecular weight of 2336.38 g/mol. Its IUPAC name is (4R)-4-[3-[3-(cyclopropylmethylsulfonyl)phenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)pentan-2-one;(4R)-1-[4-(difluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(3-ethyl-4-fluorophenyl)-2-pyridinyl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(3-ethyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one.

Molecular Properties

• Compound Name: (4R)-4-[3-[3-(cyclopropylmethylsulfonyl)phenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)pentan-2-one;(4R)-1-[4-(difluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(3-ethyl-4-fluorophenyl)-2-pyridinyl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(3-ethyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one
• PubChem CID: 157143465
• Molecular Formula: C125H111F21N14O6S
• Molecular Weight: 2336.38 g/mol
• Exact Mass: 2334.82
• IUPAC Name: (4R)-4-[3-[3-(cyclopropylmethylsulfonyl)phenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)pentan-2-one;(4R)-1-[4-(difluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(3-ethyl-4-fluorophenyl)-2-pyridinyl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(3-ethyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one
• SMILES: CCc1cc(-c2cccnc2[C@@H](CC(=O)Cn2cc(C(F)F)c(C(F)(F)F)n2)Cc2cc(F)cc(F)c2)ccc1F.CCc1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CNCC3)Cc2cc(F)cc(F)c2)ccc1F.Cc1cc2ncn(CC(=O)C[C@@H](Cc3cc(F)cc(F)c3)c3ncccc3-c3cccc(S(=O)(=O)CC4CC4)c3)c2cc1C.Cc1ccc(-c2cncnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)Cc2cc(F)cc(F)c2)cc1
• InChI: InChI=1S/C35H33F2N3O3S.C31H28F6N4O.C30H27F5N4O.C29H23F8N3O/c1-22-11-33-34(12-23(22)2)40(21-39-33)19-30(41)16-27(13-25-14-28(36)18-29(37)15-25)35-32(7-4-10-38-35)26-5-3-6-31(17-26)44(42,43)20-24-8-9-24;1-2-19-13-20(5-6-27(19)34)25-4-3-8-39-29(25)21(10-18-11-22(32)15-23(33)12-18)14-24(42)17-41-28-16-38-9-7-26(28)30(40-41)31(35,36)37;1-18-6-8-20(9-7-18)26-15-36-17-37-28(26)21(10-19-11-22(31)14-23(32)12-19)13-24(40)16-39-27-5-3-2-4-25(27)29(38-39)30(33,34)35;1-2-17-11-18(5-6-25(17)32)23-4-3-7-38-26(23)19(8-16-9-20(30)13-21(31)10-16)12-22(41)14-40-15-24(28(33)34)27(39-40)29(35,36)37/h3-7,10-12,14-15,17-18,21,24,27H,8-9,13,16,19-20H2,1-2H3;3-6,8,11-13,15,21,38H,2,7,9-10,14,16-17H2,1H3;6-9,11-12,14-15,17,21H,2-5,10,13,16H2,1H3;3-7,9-11,13,15,19,28H,2,8,12,14H2,1H3/t27-;2*21-;19-/m1111/s1
• InChIKey: AKLDWKKBAGURGR-HSIKAEFHSA-N
• XLogP: 28.41
• TPSA: 250.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 38
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2336.38
LogP ≤ 5	28.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-[3-(cyclopropylmethylsulfonyl)phenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)pentan-2-one;(4R)-1-[4-(difluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(3-ethyl-4-fluorophenyl)-2-pyridinyl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(3-ethyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one?

The IUPAC name of (4R)-4-[3-[3-(cyclopropylmethylsulfonyl)phenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)pentan-2-one;(4R)-1-[4-(difluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(3-ethyl-4-fluorophenyl)-2-pyridinyl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(3-ethyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one (CID 157143465) is (4R)-4-[3-[3-(cyclopropylmethylsulfonyl)phenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)pentan-2-one;(4R)-1-[4-(difluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(3-ethyl-4-fluorophenyl)-2-pyridinyl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(3-ethyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one.

What is the SMILES notation for (4R)-4-[3-[3-(cyclopropylmethylsulfonyl)phenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)pentan-2-one;(4R)-1-[4-(difluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(3-ethyl-4-fluorophenyl)-2-pyridinyl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(3-ethyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one?

The canonical SMILES for (4R)-4-[3-[3-(cyclopropylmethylsulfonyl)phenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)pentan-2-one;(4R)-1-[4-(difluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(3-ethyl-4-fluorophenyl)-2-pyridinyl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(3-ethyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one is CCc1cc(-c2cccnc2[C@@H](CC(=O)Cn2cc(C(F)F)c(C(F)(F)F)n2)Cc2cc(F)cc(F)c2)ccc1F.CCc1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CNCC3)Cc2cc(F)cc(F)c2)ccc1F.Cc1cc2ncn(CC(=O)C[C@@H](Cc3cc(F)cc(F)c3)c3ncccc3-c3cccc(S(=O)(=O)CC4CC4)c3)c2cc1C.Cc1ccc(-c2cncnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)Cc2cc(F)cc(F)c2)cc1.

What is the InChIKey of (4R)-4-[3-[3-(cyclopropylmethylsulfonyl)phenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)pentan-2-one;(4R)-1-[4-(difluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(3-ethyl-4-fluorophenyl)-2-pyridinyl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(3-ethyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one?

The InChIKey is AKLDWKKBAGURGR-HSIKAEFHSA-N. The full InChI is InChI=1S/C35H33F2N3O3S.C31H28F6N4O.C30H27F5N4O.C29H23F8N3O/c1-22-11-33-34(12-23(22)2)40(21-39-33)19-30(41)16-27(13-25-14-28(36)18-29(37)15-25)35-32(7-4-10-38-35)26-5-3-6-31(17-26)44(42,43)20-24-8-9-24;1-2-19-13-20(5-6-27(19)34)25-4-3-8-39-29(25)21(10-18-11-22(32)15-23(33)12-18)14-24(42)17-41-28-16-38-9-7-26(28)30(40-41)31(35,36)37;1-18-6-8-20(9-7-18)26-15-36-17-37-28(26)21(10-19-11-22(31)14-23(32)12-19)13-24(40)16-39-27-5-3-2-4-25(27)29(38-39)30(33,34)35;1-2-17-11-18(5-6-25(17)32)23-4-3-7-38-26(23)19(8-16-9-20(30)13-21(31)10-16)12-22(41)14-40-15-24(28(33)34)27(39-40)29(35,36)37/h3-7,10-12,14-15,17-18,21,24,27H,8-9,13,16,19-20H2,1-2H3;3-6,8,11-13,15,21,38H,2,7,9-10,14,16-17H2,1H3;6-9,11-12,14-15,17,21H,2-5,10,13,16H2,1H3;3-7,9-11,13,15,19,28H,2,8,12,14H2,1H3/t27-;2*21-;19-/m1111/s1.

What are the key properties of (4R)-4-[3-[3-(cyclopropylmethylsulfonyl)phenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)pentan-2-one;(4R)-1-[4-(difluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(3-ethyl-4-fluorophenyl)-2-pyridinyl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(3-ethyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one?

(4R)-4-[3-[3-(cyclopropylmethylsulfonyl)phenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)pentan-2-one;(4R)-1-[4-(difluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(3-ethyl-4-fluorophenyl)-2-pyridinyl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(3-ethyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one has a molecular weight of 2336.38 g/mol, XLogP of 28.41, 38 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[3-[3-(cyclopropylmethylsulfonyl)phenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)pentan-2-one;(4R)-1-[4-(difluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(3-ethyl-4-fluorophenyl)-2-pyridinyl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(3-ethyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one is sourced from PubChem (CID 157143465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).