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

C23H21ClFN5O3 — CID 175459206

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

1-[3-[4-amino-7-chloro-3-[2-(2-fluoro-3,5-dimethoxyphenyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 175459206) has the molecular formula C23H21ClFN5O3 and a molecular weight of 469.90 g/mol. Its IUPAC name is 1-[3-[4-amino-7-chloro-3-[2-(2-fluoro-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-chloro-3-[2-(2-fluoro-3,5-dimethoxyphenyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 175459206
• Molecular Formula: C23H21ClFN5O3
• Molecular Weight: 469.90 g/mol
• Exact Mass: 469.13
• IUPAC Name: 1-[3-[4-amino-7-chloro-3-[2-(2-fluoro-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)c3F)c3c(N)ncc(Cl)c32)C1
• InChI: InChI=1S/C23H21ClFN5O3/c1-4-19(31)29-8-7-14(12-29)30-22-16(24)11-27-23(26)20(22)17(28-30)6-5-13-9-15(32-2)10-18(33-3)21(13)25/h4,9-11,14H,1,7-8,12H2,2-3H3,(H2,26,27)
• InChIKey: FYHCOWKKYWMBLC-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.90
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-chloro-3-[2-(2-fluoro-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-chloro-3-[2-(2-fluoro-3,5-dimethoxyphenyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 175459206) is 1-[3-[4-amino-7-chloro-3-[2-(2-fluoro-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-chloro-3-[2-(2-fluoro-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-chloro-3-[2-(2-fluoro-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)c3F)c3c(N)ncc(Cl)c32)C1.

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

The InChIKey is FYHCOWKKYWMBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN5O3/c1-4-19(31)29-8-7-14(12-29)30-22-16(24)11-27-23(26)20(22)17(28-30)6-5-13-9-15(32-2)10-18(33-3)21(13)25/h4,9-11,14H,1,7-8,12H2,2-3H3,(H2,26,27).

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

1-[3-[4-amino-7-chloro-3-[2-(2-fluoro-3,5-dimethoxyphenyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 469.90 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-7-chloro-3-[2-(2-fluoro-3,5-dimethoxyphenyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 175459206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).