(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6,6-difluoro-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)-4-[3-(3-methylsulfonylphenyl)-2-pyridinyl]pentan-2-one — IUPAC name, SMILES, InChIKey & properties

Name: (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6,6-difluoro-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)-4-[3-(3-methylsulfonylphenyl)-2-pyridinyl]pentan-2-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6,6-difluoro-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)-4-[3-(3-methylsulfonylphenyl)-2-pyridinyl]pentan-2-one

(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6,6-difluoro-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)-4-[3-(3-methylsulfonylphenyl)-2-pyridinyl]pentan-2-one (PubChem CID 159262316) has the molecular formula C96H82F16N10O7S and a molecular weight of 1823.81 g/mol. Its IUPAC name is (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6,6-difluoro-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)-4-[3-(3-methylsulfonylphenyl)-2-pyridinyl]pentan-2-one.

Molecular Properties

Compound Name	(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6,6-difluoro-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)-4-[3-(3-methylsulfonylphenyl)-2-pyridinyl]pentan-2-one
PubChem CID	159262316
Molecular Formula	C96H82F16N10O7S
Molecular Weight	1823.81 g/mol
Exact Mass	1822.58
IUPAC Name	(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6,6-difluoro-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)-4-[3-(3-methylsulfonylphenyl)-2-pyridinyl]pentan-2-one
SMILES	CC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CC(F)(F)CC3)Cc2cc(F)cc(F)c2)ccc1F.CC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CN(C)CC3)Cc2cc(F)cc(F)c2)ccc1F.Cc1cc2ncn(CC(=O)C[C@@H](Cc3cc(F)cc(F)c3)c3ncccc3-c3cccc(S(C)(=O)=O)c3)c2cc1C
InChI	InChI=1S/C32H25F8N3O2.C32H28F6N4O2.C32H29F2N3O3S/c1-17(44)26-13-19(4-5-27(26)35)24-3-2-8-41-29(24)20(9-18-10-21(33)14-22(34)11-18)12-23(45)16-43-28-15-31(36,37)7-6-25(28)30(42-43)32(38,39)40;1-18(43)27-14-20(5-6-28(27)35)25-4-3-8-39-30(25)21(10-19-11-22(33)15-23(34)12-19)13-24(44)16-42-29-17-41(2)9-7-26(29)31(40-42)32(36,37)38;1-20-10-30-31(11-21(20)2)37(19-36-30)18-27(38)15-24(12-22-13-25(33)17-26(34)14-22)32-29(8-5-9-35-32)23-6-4-7-28(16-23)41(3,39)40/h2-5,8,10-11,13-14,20H,6-7,9,12,15-16H2,1H3;3-6,8,11-12,14-15,21H,7,9-10,13,16-17H2,1-2H3;4-11,13-14,16-17,19,24H,12,15,18H2,1-3H3/t20-;21-;24-/m111/s1
InChIKey	KWQZTMQWJVEMBU-BTYALNDNSA-N
XLogP	20.63
TPSA	214.86 Å²
H-Bond Donors
H-Bond Acceptors	17
Rotatable Bonds	27
Heavy Atoms	130
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1823.81
LogP ≤ 5	20.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Analyze (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6,6-difluoro-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)-4-[3-(3-methylsulfonylphenyl)-2-pyridinyl]pentan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6,6-difluoro-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)-4-[3-(3-methylsulfonylphenyl)-2-pyridinyl]pentan-2-one?

The IUPAC name of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6,6-difluoro-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)-4-[3-(3-methylsulfonylphenyl)-2-pyridinyl]pentan-2-one (CID 159262316) is (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6,6-difluoro-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)-4-[3-(3-methylsulfonylphenyl)-2-pyridinyl]pentan-2-one.

What is the SMILES notation for (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6,6-difluoro-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)-4-[3-(3-methylsulfonylphenyl)-2-pyridinyl]pentan-2-one?

The canonical SMILES for (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6,6-difluoro-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)-4-[3-(3-methylsulfonylphenyl)-2-pyridinyl]pentan-2-one is CC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CC(F)(F)CC3)Cc2cc(F)cc(F)c2)ccc1F.CC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CN(C)CC3)Cc2cc(F)cc(F)c2)ccc1F.Cc1cc2ncn(CC(=O)C[C@@H](Cc3cc(F)cc(F)c3)c3ncccc3-c3cccc(S(C)(=O)=O)c3)c2cc1C.

What is the InChIKey of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6,6-difluoro-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)-4-[3-(3-methylsulfonylphenyl)-2-pyridinyl]pentan-2-one?

The InChIKey is KWQZTMQWJVEMBU-BTYALNDNSA-N. The full InChI is InChI=1S/C32H25F8N3O2.C32H28F6N4O2.C32H29F2N3O3S/c1-17(44)26-13-19(4-5-27(26)35)24-3-2-8-41-29(24)20(9-18-10-21(33)14-22(34)11-18)12-23(45)16-43-28-15-31(36,37)7-6-25(28)30(42-43)32(38,39)40;1-18(43)27-14-20(5-6-28(27)35)25-4-3-8-39-30(25)21(10-19-11-22(33)15-23(34)12-19)13-24(44)16-42-29-17-41(2)9-7-26(29)31(40-42)32(36,37)38;1-20-10-30-31(11-21(20)2)37(19-36-30)18-27(38)15-24(12-22-13-25(33)17-26(34)14-22)32-29(8-5-9-35-32)23-6-4-7-28(16-23)41(3,39)40/h2-5,8,10-11,13-14,20H,6-7,9,12,15-16H2,1H3;3-6,8,11-12,14-15,21H,7,9-10,13,16-17H2,1-2H3;4-11,13-14,16-17,19,24H,12,15,18H2,1-3H3/t20-;21-;24-/m111/s1.

What are the key properties of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6,6-difluoro-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)-4-[3-(3-methylsulfonylphenyl)-2-pyridinyl]pentan-2-one?

Where does this data come from?

All data for (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6,6-difluoro-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)-4-[3-(3-methylsulfonylphenyl)-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 159262316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).