1-methyl-N-[3-[7-[[(1R,2R,5R)-8-[2-(methylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide

C26H29F3N8O2S — CID 178125322

About 1-methyl-N-[3-[7-[[(1R,2R,5R)-8-[2-(methylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide

1-methyl-N-[3-[7-[[(1R,2R,5R)-8-[2-(methylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide (PubChem CID 178125322) has the molecular formula C26H29F3N8O2S and a molecular weight of 574.63 g/mol. Its IUPAC name is 1-methyl-N-[3-[7-[[(1R,2R,5R)-8-[2-(methylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-2-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-[[(1R,2R,5R)-8-[2-(methylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide
• PubChem CID: 178125322
• Molecular Formula: C26H29F3N8O2S
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.21
• IUPAC Name: 1-methyl-N-[3-[7-[[(1R,2R,5R)-8-[2-(methylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide
• SMILES: CNC(=O)CN1[C@H]2CC[C@@H]1[C@H](Nc1cccc3c(SC(F)(F)F)c(C#CCNC(=O)c4cnn(C)c4)nn13)CC2
• InChI: InChI=1S/C26H29F3N8O2S/c1-30-23(38)15-36-17-8-10-18(20(36)11-9-17)33-22-7-3-6-21-24(40-26(27,28)29)19(34-37(21)22)5-4-12-31-25(39)16-13-32-35(2)14-16/h3,6-7,13-14,17-18,20,33H,8-12,15H2,1-2H3,(H,30,38)(H,31,39)/t17-,18-,20-/m1/s1
• InChIKey: ZGWKQBFAYOPQLA-QWFCFKBJSA-N
• XLogP: 2.61
• TPSA: 108.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.63
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	3
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-[[(1R,2R,5R)-8-[2-(methylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-2-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-[[(1R,2R,5R)-8-[2-(methylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide (CID 178125322) is 1-methyl-N-[3-[7-[[(1R,2R,5R)-8-[2-(methylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-2-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-[[(1R,2R,5R)-8-[2-(methylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-2-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-[[(1R,2R,5R)-8-[2-(methylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide is CNC(=O)CN1[C@H]2CC[C@@H]1[C@H](Nc1cccc3c(SC(F)(F)F)c(C#CCNC(=O)c4cnn(C)c4)nn13)CC2.

What is the InChIKey of 1-methyl-N-[3-[7-[[(1R,2R,5R)-8-[2-(methylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide?

The InChIKey is ZGWKQBFAYOPQLA-QWFCFKBJSA-N. The full InChI is InChI=1S/C26H29F3N8O2S/c1-30-23(38)15-36-17-8-10-18(20(36)11-9-17)33-22-7-3-6-21-24(40-26(27,28)29)19(34-37(21)22)5-4-12-31-25(39)16-13-32-35(2)14-16/h3,6-7,13-14,17-18,20,33H,8-12,15H2,1-2H3,(H,30,38)(H,31,39)/t17-,18-,20-/m1/s1.

What are the key properties of 1-methyl-N-[3-[7-[[(1R,2R,5R)-8-[2-(methylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide?

1-methyl-N-[3-[7-[[(1R,2R,5R)-8-[2-(methylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide has a molecular weight of 574.63 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[3-[7-[[(1R,2R,5R)-8-[2-(methylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide is sourced from PubChem (CID 178125322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).