N-[[6-[3-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)propyl-cyclohexa-1,5-dien-1-ylamino]-2-pyridinyl]sulfanyl]-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;formic acid

C40H51ClF3N7O4S — CID 156639696

About N-[[6-[3-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)propyl-cyclohexa-1,5-dien-1-ylamino]-2-pyridinyl]sulfanyl]-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;formic acid

N-[[6-[3-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)propyl-cyclohexa-1,5-dien-1-ylamino]-2-pyridinyl]sulfanyl]-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;formic acid (PubChem CID 156639696) has the molecular formula C40H51ClF3N7O4S and a molecular weight of 818.41 g/mol. Its IUPAC name is N-[[6-[3-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)propyl-cyclohexa-1,5-dien-1-ylamino]-2-pyridinyl]sulfanyl]-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;formic acid.

Molecular Properties

• Compound Name: N-[[6-[3-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)propyl-cyclohexa-1,5-dien-1-ylamino]-2-pyridinyl]sulfanyl]-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;formic acid
• PubChem CID: 156639696
• Molecular Formula: C40H51ClF3N7O4S
• Molecular Weight: 818.41 g/mol
• Exact Mass: 817.34
• IUPAC Name: N-[[6-[3-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)propyl-cyclohexa-1,5-dien-1-ylamino]-2-pyridinyl]sulfanyl]-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;formic acid
• SMILES: CC(C)(C)N1CC(CCCN(C2=CCCC=C2)c2cccc(SNC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CC1(C)C.O=CO
• InChI: InChI=1S/C39H49ClF3N7O2S.CH2O2/c1-36(2,3)50-26-27(25-37(50,4)5)11-10-22-48(28-12-7-6-8-13-28)30-14-9-15-33(44-30)53-47-35(51)29-16-17-31(45-34(29)40)49-23-18-32(46-49)52-24-21-38(19-20-38)39(41,42)43;2-1-3/h7,9,12-18,23,27H,6,8,10-11,19-22,24-26H2,1-5H3,(H,47,51);1H,(H,2,3)
• InChIKey: SJCZIVGZDSSUIR-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 125.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.41
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[6-[3-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)propyl-cyclohexa-1,5-dien-1-ylamino]-2-pyridinyl]sulfanyl]-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;formic acid?

The IUPAC name of N-[[6-[3-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)propyl-cyclohexa-1,5-dien-1-ylamino]-2-pyridinyl]sulfanyl]-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;formic acid (CID 156639696) is N-[[6-[3-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)propyl-cyclohexa-1,5-dien-1-ylamino]-2-pyridinyl]sulfanyl]-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;formic acid.

What is the SMILES notation for N-[[6-[3-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)propyl-cyclohexa-1,5-dien-1-ylamino]-2-pyridinyl]sulfanyl]-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;formic acid?

The canonical SMILES for N-[[6-[3-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)propyl-cyclohexa-1,5-dien-1-ylamino]-2-pyridinyl]sulfanyl]-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;formic acid is CC(C)(C)N1CC(CCCN(C2=CCCC=C2)c2cccc(SNC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CC1(C)C.O=CO.

What is the InChIKey of N-[[6-[3-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)propyl-cyclohexa-1,5-dien-1-ylamino]-2-pyridinyl]sulfanyl]-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;formic acid?

The InChIKey is SJCZIVGZDSSUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49ClF3N7O2S.CH2O2/c1-36(2,3)50-26-27(25-37(50,4)5)11-10-22-48(28-12-7-6-8-13-28)30-14-9-15-33(44-30)53-47-35(51)29-16-17-31(45-34(29)40)49-23-18-32(46-49)52-24-21-38(19-20-38)39(41,42)43;2-1-3/h7,9,12-18,23,27H,6,8,10-11,19-22,24-26H2,1-5H3,(H,47,51);1H,(H,2,3).

What are the key properties of N-[[6-[3-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)propyl-cyclohexa-1,5-dien-1-ylamino]-2-pyridinyl]sulfanyl]-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;formic acid?

N-[[6-[3-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)propyl-cyclohexa-1,5-dien-1-ylamino]-2-pyridinyl]sulfanyl]-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;formic acid has a molecular weight of 818.41 g/mol, XLogP of 9.28, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-[3-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)propyl-cyclohexa-1,5-dien-1-ylamino]-2-pyridinyl]sulfanyl]-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;formic acid is sourced from PubChem (CID 156639696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).