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

C27H26ClF2N3O3S — CID 166988574

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

5-chloro-2-(difluoromethyl)-N-[4-[[3-hydroxy-3-(5-methylthiophen-3-yl)-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide (PubChem CID 166988574) has the molecular formula C27H26ClF2N3O3S and a molecular weight of 546.04 g/mol. Its IUPAC name is 5-chloro-2-(difluoromethyl)-N-[4-[[3-hydroxy-3-(5-methylthiophen-3-yl)-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-2-(difluoromethyl)-N-[4-[[3-hydroxy-3-(5-methylthiophen-3-yl)-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
• PubChem CID: 166988574
• Molecular Formula: C27H26ClF2N3O3S
• Molecular Weight: 546.04 g/mol
• Exact Mass: 545.14
• IUPAC Name: 5-chloro-2-(difluoromethyl)-N-[4-[[3-hydroxy-3-(5-methylthiophen-3-yl)-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
• SMILES: Cc1cc(C2(O)C(=O)N(CC3CCC(NC(=O)c4cc(Cl)cnc4C(F)F)CC3)c3ccccc32)cs1
• InChI: InChI=1S/C27H26ClF2N3O3S/c1-15-10-17(14-37-15)27(36)21-4-2-3-5-22(21)33(26(27)35)13-16-6-8-19(9-7-16)32-25(34)20-11-18(28)12-31-23(20)24(29)30/h2-5,10-12,14,16,19,24,36H,6-9,13H2,1H3,(H,32,34)
• InChIKey: NNGUMYGJQYFXJU-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.04
LogP ≤ 5	5.61
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-(5-methylthiophen-3-yl)-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?

The IUPAC name of 5-chloro-2-(difluoromethyl)-N-[4-[[3-hydroxy-3-(5-methylthiophen-3-yl)-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide (CID 166988574) is 5-chloro-2-(difluoromethyl)-N-[4-[[3-hydroxy-3-(5-methylthiophen-3-yl)-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide.

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

The canonical SMILES for 5-chloro-2-(difluoromethyl)-N-[4-[[3-hydroxy-3-(5-methylthiophen-3-yl)-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide is Cc1cc(C2(O)C(=O)N(CC3CCC(NC(=O)c4cc(Cl)cnc4C(F)F)CC3)c3ccccc32)cs1.

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

The InChIKey is NNGUMYGJQYFXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF2N3O3S/c1-15-10-17(14-37-15)27(36)21-4-2-3-5-22(21)33(26(27)35)13-16-6-8-19(9-7-16)32-25(34)20-11-18(28)12-31-23(20)24(29)30/h2-5,10-12,14,16,19,24,36H,6-9,13H2,1H3,(H,32,34).

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

5-chloro-2-(difluoromethyl)-N-[4-[[3-hydroxy-3-(5-methylthiophen-3-yl)-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide has a molecular weight of 546.04 g/mol, XLogP of 5.61, 6 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-(5-methylthiophen-3-yl)-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 166988574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).