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

C29H28ClF2N3O3S — CID 163232480

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

5-chloro-2-(difluoromethyl)-N-[4-[[3-hydroxy-3-(3-methylsulfanylphenyl)-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide (PubChem CID 163232480) has the molecular formula C29H28ClF2N3O3S and a molecular weight of 572.08 g/mol. Its IUPAC name is 5-chloro-2-(difluoromethyl)-N-[4-[[3-hydroxy-3-(3-methylsulfanylphenyl)-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-2-(difluoromethyl)-N-[4-[[3-hydroxy-3-(3-methylsulfanylphenyl)-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
• PubChem CID: 163232480
• Molecular Formula: C29H28ClF2N3O3S
• Molecular Weight: 572.08 g/mol
• Exact Mass: 571.15
• IUPAC Name: 5-chloro-2-(difluoromethyl)-N-[4-[[3-hydroxy-3-(3-methylsulfanylphenyl)-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
• SMILES: CSc1cccc(C2(O)C(=O)N(CC3CCC(NC(=O)c4cc(Cl)cnc4C(F)F)CC3)c3ccccc32)c1
• InChI: InChI=1S/C29H28ClF2N3O3S/c1-39-21-6-4-5-18(13-21)29(38)23-7-2-3-8-24(23)35(28(29)37)16-17-9-11-20(12-10-17)34-27(36)22-14-19(30)15-33-25(22)26(31)32/h2-8,13-15,17,20,26,38H,9-12,16H2,1H3,(H,34,36)
• InChIKey: ZJNWVMHCNRSAMI-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.08
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(difluoromethyl)-N-[4-[[3-hydroxy-3-(3-methylsulfanylphenyl)-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?

The IUPAC name of 5-chloro-2-(difluoromethyl)-N-[4-[[3-hydroxy-3-(3-methylsulfanylphenyl)-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide (CID 163232480) is 5-chloro-2-(difluoromethyl)-N-[4-[[3-hydroxy-3-(3-methylsulfanylphenyl)-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide.

What is the SMILES notation for 5-chloro-2-(difluoromethyl)-N-[4-[[3-hydroxy-3-(3-methylsulfanylphenyl)-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?

The canonical SMILES for 5-chloro-2-(difluoromethyl)-N-[4-[[3-hydroxy-3-(3-methylsulfanylphenyl)-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide is CSc1cccc(C2(O)C(=O)N(CC3CCC(NC(=O)c4cc(Cl)cnc4C(F)F)CC3)c3ccccc32)c1.

What is the InChIKey of 5-chloro-2-(difluoromethyl)-N-[4-[[3-hydroxy-3-(3-methylsulfanylphenyl)-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?

The InChIKey is ZJNWVMHCNRSAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF2N3O3S/c1-39-21-6-4-5-18(13-21)29(38)23-7-2-3-8-24(23)35(28(29)37)16-17-9-11-20(12-10-17)34-27(36)22-14-19(30)15-33-25(22)26(31)32/h2-8,13-15,17,20,26,38H,9-12,16H2,1H3,(H,34,36).

What are the key properties of 5-chloro-2-(difluoromethyl)-N-[4-[[3-hydroxy-3-(3-methylsulfanylphenyl)-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?

5-chloro-2-(difluoromethyl)-N-[4-[[3-hydroxy-3-(3-methylsulfanylphenyl)-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide has a molecular weight of 572.08 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-(difluoromethyl)-N-[4-[[3-hydroxy-3-(3-methylsulfanylphenyl)-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 163232480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).