1-[3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(methylaminomethyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

C25H26F2N6O3 — CID 175459241

About 1-[3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(methylaminomethyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(methylaminomethyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 175459241) has the molecular formula C25H26F2N6O3 and a molecular weight of 496.52 g/mol. Its IUPAC name is 1-[3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(methylaminomethyl)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-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(methylaminomethyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 175459241
• Molecular Formula: C25H26F2N6O3
• Molecular Weight: 496.52 g/mol
• Exact Mass: 496.20
• IUPAC Name: 1-[3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(methylaminomethyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(n2nc(C#Cc3c(F)c(OC)cc(OC)c3F)c3c(N)ncc(CNC)c32)C1
• InChI: InChI=1S/C25H26F2N6O3/c1-5-20(34)32-9-8-15(13-32)33-24-14(11-29-2)12-30-25(28)21(24)17(31-33)7-6-16-22(26)18(35-3)10-19(36-4)23(16)27/h5,10,12,15,29H,1,8-9,11,13H2,2-4H3,(H2,28,30)
• InChIKey: XQESBALPQLHBGH-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 107.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.52
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(methylaminomethyl)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-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(methylaminomethyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 175459241) is 1-[3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(methylaminomethyl)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-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(methylaminomethyl)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-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(methylaminomethyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2nc(C#Cc3c(F)c(OC)cc(OC)c3F)c3c(N)ncc(CNC)c32)C1.

What is the InChIKey of 1-[3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(methylaminomethyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is XQESBALPQLHBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O3/c1-5-20(34)32-9-8-15(13-32)33-24-14(11-29-2)12-30-25(28)21(24)17(31-33)7-6-16-22(26)18(35-3)10-19(36-4)23(16)27/h5,10,12,15,29H,1,8-9,11,13H2,2-4H3,(H2,28,30).

What are the key properties of 1-[3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(methylaminomethyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(methylaminomethyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 496.52 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(methylaminomethyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 175459241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).