1-cyclopropyl-N-[3-[7-[[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-bicyclo[3.1.1]heptanyl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide;1-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-7-yl]-5-N,5-N-dimethylbicyclo[3.1.1]heptane-1,5-diamine;ethane

C61H73F6N12O4PS2 — CID 178125208

About 1-cyclopropyl-N-[3-[7-[[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-bicyclo[3.1.1]heptanyl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide;1-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-7-yl]-5-N,5-N-dimethylbicyclo[3.1.1]heptane-1,5-diamine;ethane

1-cyclopropyl-N-[3-[7-[[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-bicyclo[3.1.1]heptanyl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide;1-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-7-yl]-5-N,5-N-dimethylbicyclo[3.1.1]heptane-1,5-diamine;ethane (PubChem CID 178125208) has the molecular formula C61H73F6N12O4PS2 and a molecular weight of 1247.43 g/mol. Its IUPAC name is 1-cyclopropyl-N-[3-[7-[[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-bicyclo[3.1.1]heptanyl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide;1-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-7-yl]-5-N,5-N-dimethylbicyclo[3.1.1]heptane-1,5-diamine;ethane.

Molecular Properties

• Compound Name: 1-cyclopropyl-N-[3-[7-[[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-bicyclo[3.1.1]heptanyl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide;1-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-7-yl]-5-N,5-N-dimethylbicyclo[3.1.1]heptane-1,5-diamine;ethane
• PubChem CID: 178125208
• Molecular Formula: C61H73F6N12O4PS2
• Molecular Weight: 1247.43 g/mol
• Exact Mass: 1246.50
• IUPAC Name: 1-cyclopropyl-N-[3-[7-[[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-bicyclo[3.1.1]heptanyl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide;1-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-7-yl]-5-N,5-N-dimethylbicyclo[3.1.1]heptane-1,5-diamine;ethane
• SMILES: CC.COc1cc(P(C)(C)=O)ccc1NCC#Cc1nn2c(NC34CCCC(N(C)C)(C3)C4)cccc2c1SC(F)(F)F.O=C(NCC#Cc1nn2c(NC34CCCC(N5CC6(COC6)C5)(C3)C4)cccc2c1SC(F)(F)F)c1cnn(C2CC2)c1
• InChI: InChI=1S/C30H32F3N7O2S.C29H35F3N5O2PS.C2H6/c31-30(32,33)43-25-22(4-2-11-34-26(41)20-12-35-39(13-20)21-7-8-21)37-40-23(25)5-1-6-24(40)36-28-9-3-10-29(14-28,15-28)38-16-27(17-38)18-42-19-27;1-36(2)28-15-8-14-27(18-28,19-28)34-25-11-6-10-23-26(41-29(30,31)32)22(35-37(23)25)9-7-16-33-21-13-12-20(40(4,5)38)17-24(21)39-3;1-2/h1,5-6,12-13,21,36H,3,7-11,14-19H2,(H,34,41);6,10-13,17,33-34H,8,14-16,18-19H2,1-5H3;1-2H3
• InChIKey: NFFPLJRBDQSTQM-UHFFFAOYSA-N
• XLogP: 11.58
• TPSA: 159.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1247.43
LogP ≤ 5	11.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[3-[7-[[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-bicyclo[3.1.1]heptanyl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide;1-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-7-yl]-5-N,5-N-dimethylbicyclo[3.1.1]heptane-1,5-diamine;ethane?

The IUPAC name of 1-cyclopropyl-N-[3-[7-[[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-bicyclo[3.1.1]heptanyl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide;1-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-7-yl]-5-N,5-N-dimethylbicyclo[3.1.1]heptane-1,5-diamine;ethane (CID 178125208) is 1-cyclopropyl-N-[3-[7-[[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-bicyclo[3.1.1]heptanyl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide;1-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-7-yl]-5-N,5-N-dimethylbicyclo[3.1.1]heptane-1,5-diamine;ethane.

What is the SMILES notation for 1-cyclopropyl-N-[3-[7-[[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-bicyclo[3.1.1]heptanyl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide;1-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-7-yl]-5-N,5-N-dimethylbicyclo[3.1.1]heptane-1,5-diamine;ethane?

The canonical SMILES for 1-cyclopropyl-N-[3-[7-[[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-bicyclo[3.1.1]heptanyl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide;1-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-7-yl]-5-N,5-N-dimethylbicyclo[3.1.1]heptane-1,5-diamine;ethane is CC.COc1cc(P(C)(C)=O)ccc1NCC#Cc1nn2c(NC34CCCC(N(C)C)(C3)C4)cccc2c1SC(F)(F)F.O=C(NCC#Cc1nn2c(NC34CCCC(N5CC6(COC6)C5)(C3)C4)cccc2c1SC(F)(F)F)c1cnn(C2CC2)c1.

What is the InChIKey of 1-cyclopropyl-N-[3-[7-[[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-bicyclo[3.1.1]heptanyl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide;1-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-7-yl]-5-N,5-N-dimethylbicyclo[3.1.1]heptane-1,5-diamine;ethane?

The InChIKey is NFFPLJRBDQSTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N7O2S.C29H35F3N5O2PS.C2H6/c31-30(32,33)43-25-22(4-2-11-34-26(41)20-12-35-39(13-20)21-7-8-21)37-40-23(25)5-1-6-24(40)36-28-9-3-10-29(14-28,15-28)38-16-27(17-38)18-42-19-27;1-36(2)28-15-8-14-27(18-28,19-28)34-25-11-6-10-23-26(41-29(30,31)32)22(35-37(23)25)9-7-16-33-21-13-12-20(40(4,5)38)17-24(21)39-3;1-2/h1,5-6,12-13,21,36H,3,7-11,14-19H2,(H,34,41);6,10-13,17,33-34H,8,14-16,18-19H2,1-5H3;1-2H3.

What are the key properties of 1-cyclopropyl-N-[3-[7-[[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-bicyclo[3.1.1]heptanyl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide;1-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-7-yl]-5-N,5-N-dimethylbicyclo[3.1.1]heptane-1,5-diamine;ethane?

1-cyclopropyl-N-[3-[7-[[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-bicyclo[3.1.1]heptanyl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide;1-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-7-yl]-5-N,5-N-dimethylbicyclo[3.1.1]heptane-1,5-diamine;ethane has a molecular weight of 1247.43 g/mol, XLogP of 11.58, 15 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-N-[3-[7-[[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-bicyclo[3.1.1]heptanyl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide;1-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-7-yl]-5-N,5-N-dimethylbicyclo[3.1.1]heptane-1,5-diamine;ethane is sourced from PubChem (CID 178125208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).