1-methyl-N-[3-[7-[[3-(3-methyloxetan-3-yl)-3-azabicyclo[4.1.0]heptan-6-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide

C26H28F3N7O2S — CID 178124892

About 1-methyl-N-[3-[7-[[3-(3-methyloxetan-3-yl)-3-azabicyclo[4.1.0]heptan-6-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide

1-methyl-N-[3-[7-[[3-(3-methyloxetan-3-yl)-3-azabicyclo[4.1.0]heptan-6-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide (PubChem CID 178124892) has the molecular formula C26H28F3N7O2S and a molecular weight of 559.62 g/mol. Its IUPAC name is 1-methyl-N-[3-[7-[[3-(3-methyloxetan-3-yl)-3-azabicyclo[4.1.0]heptan-6-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-methyl-N-[3-[7-[[3-(3-methyloxetan-3-yl)-3-azabicyclo[4.1.0]heptan-6-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide
• PubChem CID: 178124892
• Molecular Formula: C26H28F3N7O2S
• Molecular Weight: 559.62 g/mol
• Exact Mass: 559.20
• IUPAC Name: 1-methyl-N-[3-[7-[[3-(3-methyloxetan-3-yl)-3-azabicyclo[4.1.0]heptan-6-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide
• SMILES: Cn1cc(C(=O)NCC#Cc2nn3c(NC45CCN(C6(C)COC6)CC4C5)cccc3c2SC(F)(F)F)cn1
• InChI: InChI=1S/C26H28F3N7O2S/c1-24(15-38-16-24)35-10-8-25(11-18(25)14-35)32-21-7-3-6-20-22(39-26(27,28)29)19(33-36(20)21)5-4-9-30-23(37)17-12-31-34(2)13-17/h3,6-7,12-13,18,32H,8-11,14-16H2,1-2H3,(H,30,37)
• InChIKey: QESJRTIEBWLOKT-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 88.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.62
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[3-[7-[[3-(3-methyloxetan-3-yl)-3-azabicyclo[4.1.0]heptan-6-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide?

The IUPAC name of 1-methyl-N-[3-[7-[[3-(3-methyloxetan-3-yl)-3-azabicyclo[4.1.0]heptan-6-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide (CID 178124892) is 1-methyl-N-[3-[7-[[3-(3-methyloxetan-3-yl)-3-azabicyclo[4.1.0]heptan-6-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide.

What is the SMILES notation for 1-methyl-N-[3-[7-[[3-(3-methyloxetan-3-yl)-3-azabicyclo[4.1.0]heptan-6-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide?

The canonical SMILES for 1-methyl-N-[3-[7-[[3-(3-methyloxetan-3-yl)-3-azabicyclo[4.1.0]heptan-6-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide is Cn1cc(C(=O)NCC#Cc2nn3c(NC45CCN(C6(C)COC6)CC4C5)cccc3c2SC(F)(F)F)cn1.

What is the InChIKey of 1-methyl-N-[3-[7-[[3-(3-methyloxetan-3-yl)-3-azabicyclo[4.1.0]heptan-6-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide?

The InChIKey is QESJRTIEBWLOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O2S/c1-24(15-38-16-24)35-10-8-25(11-18(25)14-35)32-21-7-3-6-20-22(39-26(27,28)29)19(33-36(20)21)5-4-9-30-23(37)17-12-31-34(2)13-17/h3,6-7,12-13,18,32H,8-11,14-16H2,1-2H3,(H,30,37).

What are the key properties of 1-methyl-N-[3-[7-[[3-(3-methyloxetan-3-yl)-3-azabicyclo[4.1.0]heptan-6-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide?

1-methyl-N-[3-[7-[[3-(3-methyloxetan-3-yl)-3-azabicyclo[4.1.0]heptan-6-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide has a molecular weight of 559.62 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[3-[7-[[3-(3-methyloxetan-3-yl)-3-azabicyclo[4.1.0]heptan-6-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide is sourced from PubChem (CID 178124892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).