N-[[6-(butylamino)-2-pyridinyl]sulfanyl]-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide

C24H26ClF3N6O2S — CID 156639214

About N-[[6-(butylamino)-2-pyridinyl]sulfanyl]-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide

N-[[6-(butylamino)-2-pyridinyl]sulfanyl]-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 156639214) has the molecular formula C24H26ClF3N6O2S and a molecular weight of 555.03 g/mol. Its IUPAC name is N-[[6-(butylamino)-2-pyridinyl]sulfanyl]-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[6-(butylamino)-2-pyridinyl]sulfanyl]-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
• PubChem CID: 156639214
• Molecular Formula: C24H26ClF3N6O2S
• Molecular Weight: 555.03 g/mol
• Exact Mass: 554.15
• IUPAC Name: N-[[6-(butylamino)-2-pyridinyl]sulfanyl]-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
• SMILES: CCCCNc1cccc(SNC(=O)c2ccc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)nc2Cl)n1
• InChI: InChI=1S/C24H26ClF3N6O2S/c1-2-3-13-29-17-5-4-6-20(30-17)37-33-22(35)16-7-8-18(31-21(16)25)34-14-9-19(32-34)36-15-12-23(10-11-23)24(26,27)28/h4-9,14H,2-3,10-13,15H2,1H3,(H,29,30)(H,33,35)
• InChIKey: WGKSIQMHBCRMEQ-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.03
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[6-(butylamino)-2-pyridinyl]sulfanyl]-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-[[6-(butylamino)-2-pyridinyl]sulfanyl]-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (CID 156639214) is N-[[6-(butylamino)-2-pyridinyl]sulfanyl]-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[[6-(butylamino)-2-pyridinyl]sulfanyl]-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[[6-(butylamino)-2-pyridinyl]sulfanyl]-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is CCCCNc1cccc(SNC(=O)c2ccc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)nc2Cl)n1.

What is the InChIKey of N-[[6-(butylamino)-2-pyridinyl]sulfanyl]-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?

The InChIKey is WGKSIQMHBCRMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF3N6O2S/c1-2-3-13-29-17-5-4-6-20(30-17)37-33-22(35)16-7-8-18(31-21(16)25)34-14-9-19(32-34)36-15-12-23(10-11-23)24(26,27)28/h4-9,14H,2-3,10-13,15H2,1H3,(H,29,30)(H,33,35).

What are the key properties of N-[[6-(butylamino)-2-pyridinyl]sulfanyl]-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?

N-[[6-(butylamino)-2-pyridinyl]sulfanyl]-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 555.03 g/mol, XLogP of 6.08, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-(butylamino)-2-pyridinyl]sulfanyl]-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 156639214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).