6-chloro-4-[[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide

C21H27ClF3N5O2 — CID 146423188

About 6-chloro-4-[[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide

6-chloro-4-[[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide (PubChem CID 146423188) has the molecular formula C21H27ClF3N5O2 and a molecular weight of 473.93 g/mol. Its IUPAC name is 6-chloro-4-[[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-4-[[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
• PubChem CID: 146423188
• Molecular Formula: C21H27ClF3N5O2
• Molecular Weight: 473.93 g/mol
• Exact Mass: 473.18
• IUPAC Name: 6-chloro-4-[[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
• SMILES: CC(C)(O)C(F)CNC(=O)c1cnc(Cl)cc1NC1CCC(n2ccc(C(F)F)n2)CC1
• InChI: InChI=1S/C21H27ClF3N5O2/c1-21(2,32)17(23)11-27-20(31)14-10-26-18(22)9-16(14)28-12-3-5-13(6-4-12)30-8-7-15(29-30)19(24)25/h7-10,12-13,17,19,32H,3-6,11H2,1-2H3,(H,26,28)(H,27,31)
• InChIKey: IHWRRXBNPPYNJF-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 92.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.93
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?

The IUPAC name of 6-chloro-4-[[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide (CID 146423188) is 6-chloro-4-[[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide.

What is the SMILES notation for 6-chloro-4-[[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?

The canonical SMILES for 6-chloro-4-[[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide is CC(C)(O)C(F)CNC(=O)c1cnc(Cl)cc1NC1CCC(n2ccc(C(F)F)n2)CC1.

What is the InChIKey of 6-chloro-4-[[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?

The InChIKey is IHWRRXBNPPYNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClF3N5O2/c1-21(2,32)17(23)11-27-20(31)14-10-26-18(22)9-16(14)28-12-3-5-13(6-4-12)30-8-7-15(29-30)19(24)25/h7-10,12-13,17,19,32H,3-6,11H2,1-2H3,(H,26,28)(H,27,31).

What are the key properties of 6-chloro-4-[[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?

6-chloro-4-[[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide has a molecular weight of 473.93 g/mol, XLogP of 4.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide is sourced from PubChem (CID 146423188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).