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

C25H23F2N5O4 — CID 175459181

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

1-[3-[4-amino-7-(2,2-difluoroacetyl)-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 175459181) has the molecular formula C25H23F2N5O4 and a molecular weight of 495.49 g/mol. Its IUPAC name is 1-[3-[4-amino-7-(2,2-difluoroacetyl)-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-amino-7-(2,2-difluoroacetyl)-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 175459181
• Molecular Formula: C25H23F2N5O4
• Molecular Weight: 495.49 g/mol
• Exact Mass: 495.17
• IUPAC Name: 1-[3-[4-amino-7-(2,2-difluoroacetyl)-3-[2-(3,5-dimethoxyphenyl)ethynyl]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)c3)c3c(N)ncc(C(=O)C(F)F)c32)C1
• InChI: InChI=1S/C25H23F2N5O4/c1-4-20(33)31-8-7-15(13-31)32-22-18(23(34)24(26)27)12-29-25(28)21(22)19(30-32)6-5-14-9-16(35-2)11-17(10-14)36-3/h4,9-12,15,24H,1,7-8,13H2,2-3H3,(H2,28,29)
• InChIKey: PPQAVLWSXDZRGM-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 112.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.49
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
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-7-(2,2-difluoroacetyl)-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-amino-7-(2,2-difluoroacetyl)-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 175459181) is 1-[3-[4-amino-7-(2,2-difluoroacetyl)-3-[2-(3,5-dimethoxyphenyl)ethynyl]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-7-(2,2-difluoroacetyl)-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[4-amino-7-(2,2-difluoroacetyl)-3-[2-(3,5-dimethoxyphenyl)ethynyl]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)c3)c3c(N)ncc(C(=O)C(F)F)c32)C1.

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

The InChIKey is PPQAVLWSXDZRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O4/c1-4-20(33)31-8-7-15(13-31)32-22-18(23(34)24(26)27)12-29-25(28)21(22)19(30-32)6-5-14-9-16(35-2)11-17(10-14)36-3/h4,9-12,15,24H,1,7-8,13H2,2-3H3,(H2,28,29).

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

1-[3-[4-amino-7-(2,2-difluoroacetyl)-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 495.49 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-7-(2,2-difluoroacetyl)-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 175459181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).