1-[3-[4-amino-3-[2-(2-fluoro-3,5-dimethoxyphenyl)ethynyl]-7-(1,3-thiazol-2-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

C26H23FN6O3S — CID 175459096

About 1-[3-[4-amino-3-[2-(2-fluoro-3,5-dimethoxyphenyl)ethynyl]-7-(1,3-thiazol-2-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[4-amino-3-[2-(2-fluoro-3,5-dimethoxyphenyl)ethynyl]-7-(1,3-thiazol-2-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 175459096) has the molecular formula C26H23FN6O3S and a molecular weight of 518.57 g/mol. Its IUPAC name is 1-[3-[4-amino-3-[2-(2-fluoro-3,5-dimethoxyphenyl)ethynyl]-7-(1,3-thiazol-2-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-amino-3-[2-(2-fluoro-3,5-dimethoxyphenyl)ethynyl]-7-(1,3-thiazol-2-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 175459096
• Molecular Formula: C26H23FN6O3S
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.15
• IUPAC Name: 1-[3-[4-amino-3-[2-(2-fluoro-3,5-dimethoxyphenyl)ethynyl]-7-(1,3-thiazol-2-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(n2nc(C#Cc3cc(OC)cc(OC)c3F)c3c(N)ncc(-c4nccs4)c32)C1
• InChI: InChI=1S/C26H23FN6O3S/c1-4-21(34)32-9-7-16(14-32)33-24-18(26-29-8-10-37-26)13-30-25(28)22(24)19(31-33)6-5-15-11-17(35-2)12-20(36-3)23(15)27/h4,8,10-13,16H,1,7,9,14H2,2-3H3,(H2,28,30)
• InChIKey: ASXTUUISFHNXGB-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 108.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-3-[2-(2-fluoro-3,5-dimethoxyphenyl)ethynyl]-7-(1,3-thiazol-2-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-amino-3-[2-(2-fluoro-3,5-dimethoxyphenyl)ethynyl]-7-(1,3-thiazol-2-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 175459096) is 1-[3-[4-amino-3-[2-(2-fluoro-3,5-dimethoxyphenyl)ethynyl]-7-(1,3-thiazol-2-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[4-amino-3-[2-(2-fluoro-3,5-dimethoxyphenyl)ethynyl]-7-(1,3-thiazol-2-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[4-amino-3-[2-(2-fluoro-3,5-dimethoxyphenyl)ethynyl]-7-(1,3-thiazol-2-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2nc(C#Cc3cc(OC)cc(OC)c3F)c3c(N)ncc(-c4nccs4)c32)C1.

What is the InChIKey of 1-[3-[4-amino-3-[2-(2-fluoro-3,5-dimethoxyphenyl)ethynyl]-7-(1,3-thiazol-2-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is ASXTUUISFHNXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O3S/c1-4-21(34)32-9-7-16(14-32)33-24-18(26-29-8-10-37-26)13-30-25(28)22(24)19(31-33)6-5-15-11-17(35-2)12-20(36-3)23(15)27/h4,8,10-13,16H,1,7,9,14H2,2-3H3,(H2,28,30).

What are the key properties of 1-[3-[4-amino-3-[2-(2-fluoro-3,5-dimethoxyphenyl)ethynyl]-7-(1,3-thiazol-2-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[3-[4-amino-3-[2-(2-fluoro-3,5-dimethoxyphenyl)ethynyl]-7-(1,3-thiazol-2-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 518.57 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-3-[2-(2-fluoro-3,5-dimethoxyphenyl)ethynyl]-7-(1,3-thiazol-2-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 175459096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).