5-chloro-2-(difluoromethyl)-N-[4-[[3-(2-fluoro-3-methylphenyl)-3-hydroxy-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide

C29H27ClF3N3O3 — CID 163232336

IUPAC5-chloro-2-(difluoromethyl)-N-[4-[[3-(2-fluoro-3-methylphenyl)-3-hydroxy-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
SMILESCc1cccc(C2(O)C(=O)N(CC3CCC(NC(=O)c4cc(Cl)cnc4C(F)F)CC3)c3ccccc32)c1F
InChIInChI=1S/C29H27ClF3N3O3/c1-16-5-4-7-22(24(16)31)29(39)21-6-2-3-8-23(21)36(28(29)38)15-17-9-11-19(12-10-17)35-27(37)20-13-18(30)14-34-25(20)26(32)33/h2-8,13-14,17,19,26,39H,9-12,15H2,1H3,(H,35,37)
InChIKeyLEWNZHDNVPRFRM-UHFFFAOYSA-N
MW558.00 g/mol
LogP5.69
Rot. Bonds6

About 5-chloro-2-(difluoromethyl)-N-[4-[[3-(2-fluoro-3-methylphenyl)-3-hydroxy-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide

5-chloro-2-(difluoromethyl)-N-[4-[[3-(2-fluoro-3-methylphenyl)-3-hydroxy-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide (PubChem CID 163232336) has the molecular formula C29H27ClF3N3O3 and a molecular weight of 558.00 g/mol. Its IUPAC name is 5-chloro-2-(difluoromethyl)-N-[4-[[3-(2-fluoro-3-methylphenyl)-3-hydroxy-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-2-(difluoromethyl)-N-[4-[[3-(2-fluoro-3-methylphenyl)-3-hydroxy-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
PubChem CID163232336
Molecular FormulaC29H27ClF3N3O3
Molecular Weight558.00 g/mol
Exact Mass557.17
IUPAC Name5-chloro-2-(difluoromethyl)-N-[4-[[3-(2-fluoro-3-methylphenyl)-3-hydroxy-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
SMILESCc1cccc(C2(O)C(=O)N(CC3CCC(NC(=O)c4cc(Cl)cnc4C(F)F)CC3)c3ccccc32)c1F
InChIInChI=1S/C29H27ClF3N3O3/c1-16-5-4-7-22(24(16)31)29(39)21-6-2-3-8-23(21)36(28(29)38)15-17-9-11-19(12-10-17)35-27(37)20-13-18(30)14-34-25(20)26(32)33/h2-8,13-14,17,19,26,39H,9-12,15H2,1H3,(H,35,37)
InChIKeyLEWNZHDNVPRFRM-UHFFFAOYSA-N
XLogP5.69
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.00
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(difluoromethyl)-N-[4-[[3-(2-fluoro-3-methylphenyl)-3-hydroxy-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?
The IUPAC name of 5-chloro-2-(difluoromethyl)-N-[4-[[3-(2-fluoro-3-methylphenyl)-3-hydroxy-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide (CID 163232336) is 5-chloro-2-(difluoromethyl)-N-[4-[[3-(2-fluoro-3-methylphenyl)-3-hydroxy-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-2-(difluoromethyl)-N-[4-[[3-(2-fluoro-3-methylphenyl)-3-hydroxy-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-2-(difluoromethyl)-N-[4-[[3-(2-fluoro-3-methylphenyl)-3-hydroxy-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide is Cc1cccc(C2(O)C(=O)N(CC3CCC(NC(=O)c4cc(Cl)cnc4C(F)F)CC3)c3ccccc32)c1F.
What is the InChIKey of 5-chloro-2-(difluoromethyl)-N-[4-[[3-(2-fluoro-3-methylphenyl)-3-hydroxy-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?
The InChIKey is LEWNZHDNVPRFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF3N3O3/c1-16-5-4-7-22(24(16)31)29(39)21-6-2-3-8-23(21)36(28(29)38)15-17-9-11-19(12-10-17)35-27(37)20-13-18(30)14-34-25(20)26(32)33/h2-8,13-14,17,19,26,39H,9-12,15H2,1H3,(H,35,37).
What are the key properties of 5-chloro-2-(difluoromethyl)-N-[4-[[3-(2-fluoro-3-methylphenyl)-3-hydroxy-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?
5-chloro-2-(difluoromethyl)-N-[4-[[3-(2-fluoro-3-methylphenyl)-3-hydroxy-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide has a molecular weight of 558.00 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(difluoromethyl)-N-[4-[[3-(2-fluoro-3-methylphenyl)-3-hydroxy-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 163232336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).