[4-[3-[7-amino-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone;ethane;(7R)-7-methylundec-1-yne

C37H50F3N5O3S — CID 178124759

About [4-[3-[7-amino-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone;ethane;(7R)-7-methylundec-1-yne

[4-[3-[7-amino-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone;ethane;(7R)-7-methylundec-1-yne (PubChem CID 178124759) has the molecular formula C37H50F3N5O3S and a molecular weight of 701.90 g/mol. Its IUPAC name is [4-[3-[7-amino-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone;ethane;(7R)-7-methylundec-1-yne.

Molecular Properties

• Compound Name: [4-[3-[7-amino-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone;ethane;(7R)-7-methylundec-1-yne
• PubChem CID: 178124759
• Molecular Formula: C37H50F3N5O3S
• Molecular Weight: 701.90 g/mol
• Exact Mass: 701.36
• IUPAC Name: [4-[3-[7-amino-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone;ethane;(7R)-7-methylundec-1-yne
• SMILES: C#CCCCC[C@H](C)CCCC.CC.COc1cc(C(=O)N2CC(C)(O)C2)ccc1NCC#Cc1nn2c(N)cccc2c1SC(F)(F)F
• InChI: InChI=1S/C23H22F3N5O3S.C12H22.C2H6/c1-22(33)12-30(13-22)21(32)14-8-9-15(18(11-14)34-2)28-10-4-5-16-20(35-23(24,25)26)17-6-3-7-19(27)31(17)29-16;1-4-6-8-9-11-12(3)10-7-5-2;1-2/h3,6-9,11,28,33H,10,12-13,27H2,1-2H3;1,12H,5-11H2,2-3H3;1-2H3/t;12-;/m.1./s1
• InChIKey: KDTYIAFKRDCLPY-BMAGOJBZSA-N
• XLogP: 8.24
• TPSA: 105.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.90
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-[7-amino-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone;ethane;(7R)-7-methylundec-1-yne?

The IUPAC name of [4-[3-[7-amino-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone;ethane;(7R)-7-methylundec-1-yne (CID 178124759) is [4-[3-[7-amino-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone;ethane;(7R)-7-methylundec-1-yne.

What is the SMILES notation for [4-[3-[7-amino-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone;ethane;(7R)-7-methylundec-1-yne?

The canonical SMILES for [4-[3-[7-amino-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone;ethane;(7R)-7-methylundec-1-yne is C#CCCCC[C@H](C)CCCC.CC.COc1cc(C(=O)N2CC(C)(O)C2)ccc1NCC#Cc1nn2c(N)cccc2c1SC(F)(F)F.

What is the InChIKey of [4-[3-[7-amino-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone;ethane;(7R)-7-methylundec-1-yne?

The InChIKey is KDTYIAFKRDCLPY-BMAGOJBZSA-N. The full InChI is InChI=1S/C23H22F3N5O3S.C12H22.C2H6/c1-22(33)12-30(13-22)21(32)14-8-9-15(18(11-14)34-2)28-10-4-5-16-20(35-23(24,25)26)17-6-3-7-19(27)31(17)29-16;1-4-6-8-9-11-12(3)10-7-5-2;1-2/h3,6-9,11,28,33H,10,12-13,27H2,1-2H3;1,12H,5-11H2,2-3H3;1-2H3/t;12-;/m.1./s1.

What are the key properties of [4-[3-[7-amino-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone;ethane;(7R)-7-methylundec-1-yne?

[4-[3-[7-amino-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone;ethane;(7R)-7-methylundec-1-yne has a molecular weight of 701.90 g/mol, XLogP of 8.24, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[7-amino-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone;ethane;(7R)-7-methylundec-1-yne is sourced from PubChem (CID 178124759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).