N-[3-[7-(cycloheptylamino)-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-2-methyl-3,4-dihydropyrazole-4-carboxamide

C23H27F3N6OS — CID 178125226

About N-[3-[7-(cycloheptylamino)-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-2-methyl-3,4-dihydropyrazole-4-carboxamide

N-[3-[7-(cycloheptylamino)-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-2-methyl-3,4-dihydropyrazole-4-carboxamide (PubChem CID 178125226) has the molecular formula C23H27F3N6OS and a molecular weight of 492.57 g/mol. Its IUPAC name is N-[3-[7-(cycloheptylamino)-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-2-methyl-3,4-dihydropyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[7-(cycloheptylamino)-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-2-methyl-3,4-dihydropyrazole-4-carboxamide
• PubChem CID: 178125226
• Molecular Formula: C23H27F3N6OS
• Molecular Weight: 492.57 g/mol
• Exact Mass: 492.19
• IUPAC Name: N-[3-[7-(cycloheptylamino)-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-2-methyl-3,4-dihydropyrazole-4-carboxamide
• SMILES: CN1CC(C(=O)NCC#Cc2nn3c(NC4CCCCCC4)cccc3c2SC(F)(F)F)C=N1
• InChI: InChI=1S/C23H27F3N6OS/c1-31-15-16(14-28-31)22(33)27-13-7-10-18-21(34-23(24,25)26)19-11-6-12-20(32(19)30-18)29-17-8-4-2-3-5-9-17/h6,11-12,14,16-17,29H,2-5,8-9,13,15H2,1H3,(H,27,33)
• InChIKey: STSQJXDMOWZKPF-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 74.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.57
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[7-(cycloheptylamino)-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-2-methyl-3,4-dihydropyrazole-4-carboxamide?

The IUPAC name of N-[3-[7-(cycloheptylamino)-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-2-methyl-3,4-dihydropyrazole-4-carboxamide (CID 178125226) is N-[3-[7-(cycloheptylamino)-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-2-methyl-3,4-dihydropyrazole-4-carboxamide.

What is the SMILES notation for N-[3-[7-(cycloheptylamino)-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-2-methyl-3,4-dihydropyrazole-4-carboxamide?

The canonical SMILES for N-[3-[7-(cycloheptylamino)-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-2-methyl-3,4-dihydropyrazole-4-carboxamide is CN1CC(C(=O)NCC#Cc2nn3c(NC4CCCCCC4)cccc3c2SC(F)(F)F)C=N1.

What is the InChIKey of N-[3-[7-(cycloheptylamino)-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-2-methyl-3,4-dihydropyrazole-4-carboxamide?

The InChIKey is STSQJXDMOWZKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6OS/c1-31-15-16(14-28-31)22(33)27-13-7-10-18-21(34-23(24,25)26)19-11-6-12-20(32(19)30-18)29-17-8-4-2-3-5-9-17/h6,11-12,14,16-17,29H,2-5,8-9,13,15H2,1H3,(H,27,33).

What are the key properties of N-[3-[7-(cycloheptylamino)-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-2-methyl-3,4-dihydropyrazole-4-carboxamide?

N-[3-[7-(cycloheptylamino)-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-2-methyl-3,4-dihydropyrazole-4-carboxamide has a molecular weight of 492.57 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[7-(cycloheptylamino)-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-2-methyl-3,4-dihydropyrazole-4-carboxamide is sourced from PubChem (CID 178125226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).