(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4,4-difluoro-3-(trifluoromethyl)-5,5a,6,6a-tetrahydrocyclopropa[g]indazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carbonitrile;1-[(4R)-4-[3-(2-acetyl-4-pyridinyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4-methylquinolin-2-one

C95H72F16N10O7 — CID 158259826

About (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4,4-difluoro-3-(trifluoromethyl)-5,5a,6,6a-tetrahydrocyclopropa[g]indazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carbonitrile;1-[(4R)-4-[3-(2-acetyl-4-pyridinyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4-methylquinolin-2-one

(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4,4-difluoro-3-(trifluoromethyl)-5,5a,6,6a-tetrahydrocyclopropa[g]indazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carbonitrile;1-[(4R)-4-[3-(2-acetyl-4-pyridinyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4-methylquinolin-2-one (PubChem CID 158259826) has the molecular formula C95H72F16N10O7 and a molecular weight of 1769.65 g/mol. Its IUPAC name is (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4,4-difluoro-3-(trifluoromethyl)-5,5a,6,6a-tetrahydrocyclopropa[g]indazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carbonitrile;1-[(4R)-4-[3-(2-acetyl-4-pyridinyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4-methylquinolin-2-one.

Molecular Properties

• Compound Name: (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4,4-difluoro-3-(trifluoromethyl)-5,5a,6,6a-tetrahydrocyclopropa[g]indazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carbonitrile;1-[(4R)-4-[3-(2-acetyl-4-pyridinyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4-methylquinolin-2-one
• PubChem CID: 158259826
• Molecular Formula: C95H72F16N10O7
• Molecular Weight: 1769.65 g/mol
• Exact Mass: 1768.53
• IUPAC Name: (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4,4-difluoro-3-(trifluoromethyl)-5,5a,6,6a-tetrahydrocyclopropa[g]indazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carbonitrile;1-[(4R)-4-[3-(2-acetyl-4-pyridinyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4-methylquinolin-2-one
• SMILES: CC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2c(=O)cc(C)c3ccccc32)Cc2cc(F)cc(F)c2)ccn1.CC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2cc(C#N)c(C(F)(F)F)n2)Cc2cc(F)cc(F)c2)ccc1F.CC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C2CC2CC3(F)F)Cc2cc(F)cc(F)c2)ccc1F
• InChI: InChI=1S/C33H25F8N3O2.C33H27F2N3O3.C29H20F6N4O2/c1-16(45)25-11-18(4-5-27(25)36)24-3-2-6-42-29(24)19(7-17-8-21(34)13-22(35)9-17)10-23(46)15-44-30-26-12-20(26)14-32(37,38)28(30)31(43-44)33(39,40)41;1-20-12-32(41)38(31-8-4-3-6-28(20)31)19-27(40)16-24(13-22-14-25(34)18-26(35)15-22)33-29(7-5-10-37-33)23-9-11-36-30(17-23)21(2)39;1-16(40)25-11-18(4-5-26(25)32)24-3-2-6-37-27(24)19(7-17-8-21(30)12-22(31)9-17)10-23(41)15-39-14-20(13-36)28(38-39)29(33,34)35/h2-6,8-9,11,13,19-20,26H,7,10,12,14-15H2,1H3;3-12,14-15,17-18,24H,13,16,19H2,1-2H3;2-6,8-9,11-12,14,19H,7,10,15H2,1H3/t19-,20?,26?;24-;19-/m111/s1
• InChIKey: GHSZHDTZXCFXAG-UWIKXDPOSA-N
• XLogP: 20.84
• TPSA: 235.41 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 27
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1769.65
LogP ≤ 5	20.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4,4-difluoro-3-(trifluoromethyl)-5,5a,6,6a-tetrahydrocyclopropa[g]indazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carbonitrile;1-[(4R)-4-[3-(2-acetyl-4-pyridinyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4-methylquinolin-2-one?

The IUPAC name of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4,4-difluoro-3-(trifluoromethyl)-5,5a,6,6a-tetrahydrocyclopropa[g]indazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carbonitrile;1-[(4R)-4-[3-(2-acetyl-4-pyridinyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4-methylquinolin-2-one (CID 158259826) is (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4,4-difluoro-3-(trifluoromethyl)-5,5a,6,6a-tetrahydrocyclopropa[g]indazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carbonitrile;1-[(4R)-4-[3-(2-acetyl-4-pyridinyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4-methylquinolin-2-one.

What is the SMILES notation for (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4,4-difluoro-3-(trifluoromethyl)-5,5a,6,6a-tetrahydrocyclopropa[g]indazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carbonitrile;1-[(4R)-4-[3-(2-acetyl-4-pyridinyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4-methylquinolin-2-one?

The canonical SMILES for (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4,4-difluoro-3-(trifluoromethyl)-5,5a,6,6a-tetrahydrocyclopropa[g]indazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carbonitrile;1-[(4R)-4-[3-(2-acetyl-4-pyridinyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4-methylquinolin-2-one is CC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2c(=O)cc(C)c3ccccc32)Cc2cc(F)cc(F)c2)ccn1.CC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2cc(C#N)c(C(F)(F)F)n2)Cc2cc(F)cc(F)c2)ccc1F.CC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C2CC2CC3(F)F)Cc2cc(F)cc(F)c2)ccc1F.

What is the InChIKey of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4,4-difluoro-3-(trifluoromethyl)-5,5a,6,6a-tetrahydrocyclopropa[g]indazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carbonitrile;1-[(4R)-4-[3-(2-acetyl-4-pyridinyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4-methylquinolin-2-one?

The InChIKey is GHSZHDTZXCFXAG-UWIKXDPOSA-N. The full InChI is InChI=1S/C33H25F8N3O2.C33H27F2N3O3.C29H20F6N4O2/c1-16(45)25-11-18(4-5-27(25)36)24-3-2-6-42-29(24)19(7-17-8-21(34)13-22(35)9-17)10-23(46)15-44-30-26-12-20(26)14-32(37,38)28(30)31(43-44)33(39,40)41;1-20-12-32(41)38(31-8-4-3-6-28(20)31)19-27(40)16-24(13-22-14-25(34)18-26(35)15-22)33-29(7-5-10-37-33)23-9-11-36-30(17-23)21(2)39;1-16(40)25-11-18(4-5-26(25)32)24-3-2-6-37-27(24)19(7-17-8-21(30)12-22(31)9-17)10-23(41)15-39-14-20(13-36)28(38-39)29(33,34)35/h2-6,8-9,11,13,19-20,26H,7,10,12,14-15H2,1H3;3-12,14-15,17-18,24H,13,16,19H2,1-2H3;2-6,8-9,11-12,14,19H,7,10,15H2,1H3/t19-,20?,26?;24-;19-/m111/s1.

What are the key properties of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4,4-difluoro-3-(trifluoromethyl)-5,5a,6,6a-tetrahydrocyclopropa[g]indazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carbonitrile;1-[(4R)-4-[3-(2-acetyl-4-pyridinyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4-methylquinolin-2-one?

(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4,4-difluoro-3-(trifluoromethyl)-5,5a,6,6a-tetrahydrocyclopropa[g]indazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carbonitrile;1-[(4R)-4-[3-(2-acetyl-4-pyridinyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4-methylquinolin-2-one has a molecular weight of 1769.65 g/mol, XLogP of 20.84, 27 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4,4-difluoro-3-(trifluoromethyl)-5,5a,6,6a-tetrahydrocyclopropa[g]indazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carbonitrile;1-[(4R)-4-[3-(2-acetyl-4-pyridinyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4-methylquinolin-2-one is sourced from PubChem (CID 158259826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).