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

C24H29F3N6OS2 — CID 178124955

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

N-[3-[7-(cycloheptylamino)-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-2-methyl-1,3-thiazole-5-carboxamide;methanamine (PubChem CID 178124955) has the molecular formula C24H29F3N6OS2 and a molecular weight of 538.67 g/mol. Its IUPAC name is N-[3-[7-(cycloheptylamino)-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-2-methyl-1,3-thiazole-5-carboxamide;methanamine.

Molecular Properties

• Compound Name: N-[3-[7-(cycloheptylamino)-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-2-methyl-1,3-thiazole-5-carboxamide;methanamine
• PubChem CID: 178124955
• Molecular Formula: C24H29F3N6OS2
• Molecular Weight: 538.67 g/mol
• Exact Mass: 538.18
• IUPAC Name: N-[3-[7-(cycloheptylamino)-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-2-methyl-1,3-thiazole-5-carboxamide;methanamine
• SMILES: CN.Cc1ncc(C(=O)NCC#Cc2nn3c(NC4CCCCCC4)cccc3c2SC(F)(F)F)s1
• InChI: InChI=1S/C23H24F3N5OS2.CH5N/c1-15-28-14-19(33-15)22(32)27-13-7-10-17-21(34-23(24,25)26)18-11-6-12-20(31(18)30-17)29-16-8-4-2-3-5-9-16;1-2/h6,11-12,14,16,29H,2-5,8-9,13H2,1H3,(H,27,32);2H2,1H3
• InChIKey: IXECRPYLPVMFEJ-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 97.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.67
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-1,3-thiazole-5-carboxamide;methanamine?

The IUPAC name of N-[3-[7-(cycloheptylamino)-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-2-methyl-1,3-thiazole-5-carboxamide;methanamine (CID 178124955) is N-[3-[7-(cycloheptylamino)-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-2-methyl-1,3-thiazole-5-carboxamide;methanamine.

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

The canonical SMILES for N-[3-[7-(cycloheptylamino)-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-2-methyl-1,3-thiazole-5-carboxamide;methanamine is CN.Cc1ncc(C(=O)NCC#Cc2nn3c(NC4CCCCCC4)cccc3c2SC(F)(F)F)s1.

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

The InChIKey is IXECRPYLPVMFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5OS2.CH5N/c1-15-28-14-19(33-15)22(32)27-13-7-10-17-21(34-23(24,25)26)18-11-6-12-20(31(18)30-17)29-16-8-4-2-3-5-9-16;1-2/h6,11-12,14,16,29H,2-5,8-9,13H2,1H3,(H,27,32);2H2,1H3.

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

N-[3-[7-(cycloheptylamino)-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-2-methyl-1,3-thiazole-5-carboxamide;methanamine has a molecular weight of 538.67 g/mol, XLogP of 5.20, 5 rotatable bonds, 3 hydrogen bond donors, and 8 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-1,3-thiazole-5-carboxamide;methanamine is sourced from PubChem (CID 178124955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).