(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-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-carboxamide;(4S)-4-[5-(3-acetylphenyl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one — IUPAC name, SMILES, InChIKey & properties

Name: (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-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-carboxamide;(4S)-4-[5-(3-acetylphenyl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)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-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-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-carboxamide;(4S)-4-[5-(3-acetylphenyl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one

(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-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-carboxamide;(4S)-4-[5-(3-acetylphenyl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one (PubChem CID 159594198) has the molecular formula C93H73F16N9O8 and a molecular weight of 1748.63 g/mol. Its IUPAC name is (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-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-carboxamide;(4S)-4-[5-(3-acetylphenyl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one.

Molecular Properties

Compound Name	(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-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-carboxamide;(4S)-4-[5-(3-acetylphenyl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one
PubChem CID	159594198
Molecular Formula	C93H73F16N9O8
Molecular Weight	1748.63 g/mol
Exact Mass	1747.53
IUPAC Name	(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-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-carboxamide;(4S)-4-[5-(3-acetylphenyl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one
SMILES	CC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2cc(C(N)=O)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)c3c2C(F)(F)CCC3)Cc2cc(F)cc(F)c2)ccc1F.CC(=O)c1cccc(-c2cncnc2[C@H](CC(=O)CC2=CCc3ccc(O)cc32)Cc2cc(F)cc(F)c2)c1
InChI	InChI=1S/C32H25F8N3O2.C32H26F2N2O3.C29H22F6N4O3/c1-17(44)26-14-19(6-7-27(26)35)24-5-3-9-41-28(24)20(10-18-11-21(33)15-22(34)12-18)13-23(45)16-43-30-25(4-2-8-31(30,36)37)29(42-43)32(38,39)40;1-19(37)22-3-2-4-23(12-22)31-17-35-18-36-32(31)25(9-20-10-26(33)15-27(34)11-20)14-29(39)13-24-6-5-21-7-8-28(38)16-30(21)24;1-15(40)23-11-17(4-5-25(23)32)22-3-2-6-37-26(22)18(7-16-8-19(30)12-20(31)9-16)10-21(41)13-39-14-24(28(36)42)27(38-39)29(33,34)35/h3,5-7,9,11-12,14-15,20H,2,4,8,10,13,16H2,1H3;2-4,6-8,10-12,15-18,25,38H,5,9,13-14H2,1H3;2-6,8-9,11-12,14,18H,7,10,13H2,1H3,(H2,36,42)/t20-;25-;18-/m101/s1
InChIKey	MKPVGJBVCAXNHQ-QPOQKDLGSA-N
XLogP	20.31
TPSA	252.94 Å²
H-Bond Donors	2
H-Bond Acceptors	16
Rotatable Bonds	28
Heavy Atoms	126
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1748.63
LogP ≤ 5	20.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Analyze (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-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-carboxamide;(4S)-4-[5-(3-acetylphenyl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-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-carboxamide;(4S)-4-[5-(3-acetylphenyl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one?

The IUPAC name of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-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-carboxamide;(4S)-4-[5-(3-acetylphenyl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one (CID 159594198) is (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-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-carboxamide;(4S)-4-[5-(3-acetylphenyl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one.

What is the SMILES notation for (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-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-carboxamide;(4S)-4-[5-(3-acetylphenyl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one?

The canonical SMILES for (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-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-carboxamide;(4S)-4-[5-(3-acetylphenyl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one is CC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2cc(C(N)=O)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)c3c2C(F)(F)CCC3)Cc2cc(F)cc(F)c2)ccc1F.CC(=O)c1cccc(-c2cncnc2[C@H](CC(=O)CC2=CCc3ccc(O)cc32)Cc2cc(F)cc(F)c2)c1.

What is the InChIKey of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-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-carboxamide;(4S)-4-[5-(3-acetylphenyl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one?

The InChIKey is MKPVGJBVCAXNHQ-QPOQKDLGSA-N. The full InChI is InChI=1S/C32H25F8N3O2.C32H26F2N2O3.C29H22F6N4O3/c1-17(44)26-14-19(6-7-27(26)35)24-5-3-9-41-28(24)20(10-18-11-21(33)15-22(34)12-18)13-23(45)16-43-30-25(4-2-8-31(30,36)37)29(42-43)32(38,39)40;1-19(37)22-3-2-4-23(12-22)31-17-35-18-36-32(31)25(9-20-10-26(33)15-27(34)11-20)14-29(39)13-24-6-5-21-7-8-28(38)16-30(21)24;1-15(40)23-11-17(4-5-25(23)32)22-3-2-6-37-26(22)18(7-16-8-19(30)12-20(31)9-16)10-21(41)13-39-14-24(28(36)42)27(38-39)29(33,34)35/h3,5-7,9,11-12,14-15,20H,2,4,8,10,13,16H2,1H3;2-4,6-8,10-12,15-18,25,38H,5,9,13-14H2,1H3;2-6,8-9,11-12,14,18H,7,10,13H2,1H3,(H2,36,42)/t20-;25-;18-/m101/s1.

What are the key properties of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-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-carboxamide;(4S)-4-[5-(3-acetylphenyl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)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-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-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-carboxamide;(4S)-4-[5-(3-acetylphenyl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one is sourced from PubChem (CID 159594198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).