4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-N-ethyl-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[4,5-c]pyridine-7-carboxamide

C26H26F2N6O4 — CID 175458758

About 4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-N-ethyl-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[4,5-c]pyridine-7-carboxamide

4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-N-ethyl-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[4,5-c]pyridine-7-carboxamide (PubChem CID 175458758) has the molecular formula C26H26F2N6O4 and a molecular weight of 524.53 g/mol. Its IUPAC name is 4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-N-ethyl-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[4,5-c]pyridine-7-carboxamide.

Molecular Properties

• Compound Name: 4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-N-ethyl-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[4,5-c]pyridine-7-carboxamide
• PubChem CID: 175458758
• Molecular Formula: C26H26F2N6O4
• Molecular Weight: 524.53 g/mol
• Exact Mass: 524.20
• IUPAC Name: 4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-N-ethyl-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[4,5-c]pyridine-7-carboxamide
• SMILES: C=CC(=O)N1CCC(n2nc(C#Cc3c(F)c(OC)cc(OC)c3F)c3c(N)ncc(C(=O)NCC)c32)C1
• InChI: InChI=1S/C26H26F2N6O4/c1-5-20(35)33-10-9-14(13-33)34-24-16(26(36)30-6-2)12-31-25(29)21(24)17(32-34)8-7-15-22(27)18(37-3)11-19(38-4)23(15)28/h5,11-12,14H,1,6,9-10,13H2,2-4H3,(H2,29,31)(H,30,36)
• InChIKey: NAXSTYWKQQKLFQ-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 124.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.53
LogP ≤ 5	2.42
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 4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-N-ethyl-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[4,5-c]pyridine-7-carboxamide?

The IUPAC name of 4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-N-ethyl-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[4,5-c]pyridine-7-carboxamide (CID 175458758) is 4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-N-ethyl-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[4,5-c]pyridine-7-carboxamide.

What is the SMILES notation for 4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-N-ethyl-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[4,5-c]pyridine-7-carboxamide?

The canonical SMILES for 4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-N-ethyl-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[4,5-c]pyridine-7-carboxamide is C=CC(=O)N1CCC(n2nc(C#Cc3c(F)c(OC)cc(OC)c3F)c3c(N)ncc(C(=O)NCC)c32)C1.

What is the InChIKey of 4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-N-ethyl-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[4,5-c]pyridine-7-carboxamide?

The InChIKey is NAXSTYWKQQKLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N6O4/c1-5-20(35)33-10-9-14(13-33)34-24-16(26(36)30-6-2)12-31-25(29)21(24)17(32-34)8-7-15-22(27)18(37-3)11-19(38-4)23(15)28/h5,11-12,14H,1,6,9-10,13H2,2-4H3,(H2,29,31)(H,30,36).

What are the key properties of 4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-N-ethyl-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[4,5-c]pyridine-7-carboxamide?

4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-N-ethyl-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[4,5-c]pyridine-7-carboxamide has a molecular weight of 524.53 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-N-ethyl-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[4,5-c]pyridine-7-carboxamide is sourced from PubChem (CID 175458758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).