2-chloro-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]-3-methylpyrazol-4-yl]sulfanyl-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxamide

C27H35ClF3N7O2S — CID 139428670

About 2-chloro-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]-3-methylpyrazol-4-yl]sulfanyl-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxamide

2-chloro-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]-3-methylpyrazol-4-yl]sulfanyl-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 139428670) has the molecular formula C27H35ClF3N7O2S and a molecular weight of 614.14 g/mol. Its IUPAC name is 2-chloro-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]-3-methylpyrazol-4-yl]sulfanyl-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]-3-methylpyrazol-4-yl]sulfanyl-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxamide
• PubChem CID: 139428670
• Molecular Formula: C27H35ClF3N7O2S
• Molecular Weight: 614.14 g/mol
• Exact Mass: 613.22
• IUPAC Name: 2-chloro-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]-3-methylpyrazol-4-yl]sulfanyl-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxamide
• SMILES: Cc1nn(CCCC2CNC(C)(C)C2)cc1SNC(=O)c1ccc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)nc1Cl
• InChI: InChI=1S/C27H35ClF3N7O2S/c1-17-20(15-37(34-17)11-6-7-18-13-26(4,5)32-14-18)41-36-24(39)19-8-9-21(33-23(19)28)38-12-10-22(35-38)40-16-25(2,3)27(29,30)31/h8-10,12,15,18,32H,6-7,11,13-14,16H2,1-5H3,(H,36,39)
• InChIKey: SMILAWXFSGWMAD-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 98.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.14
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]-3-methylpyrazol-4-yl]sulfanyl-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxamide?

The IUPAC name of 2-chloro-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]-3-methylpyrazol-4-yl]sulfanyl-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxamide (CID 139428670) is 2-chloro-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]-3-methylpyrazol-4-yl]sulfanyl-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]-3-methylpyrazol-4-yl]sulfanyl-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxamide?

The canonical SMILES for 2-chloro-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]-3-methylpyrazol-4-yl]sulfanyl-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxamide is Cc1nn(CCCC2CNC(C)(C)C2)cc1SNC(=O)c1ccc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)nc1Cl.

What is the InChIKey of 2-chloro-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]-3-methylpyrazol-4-yl]sulfanyl-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxamide?

The InChIKey is SMILAWXFSGWMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClF3N7O2S/c1-17-20(15-37(34-17)11-6-7-18-13-26(4,5)32-14-18)41-36-24(39)19-8-9-21(33-23(19)28)38-12-10-22(35-38)40-16-25(2,3)27(29,30)31/h8-10,12,15,18,32H,6-7,11,13-14,16H2,1-5H3,(H,36,39).

What are the key properties of 2-chloro-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]-3-methylpyrazol-4-yl]sulfanyl-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxamide?

2-chloro-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]-3-methylpyrazol-4-yl]sulfanyl-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 614.14 g/mol, XLogP of 6.00, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]-3-methylpyrazol-4-yl]sulfanyl-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 139428670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).