2-[3-(2-amino-3-fluoro-4-pyridinyl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-3-(1-prop-2-enoylpyrrolidin-3-yl)isoquinolin-1-one

C31H29FN4O3 — CID 130249544

About 2-[3-(2-amino-3-fluoro-4-pyridinyl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-3-(1-prop-2-enoylpyrrolidin-3-yl)isoquinolin-1-one

2-[3-(2-amino-3-fluoro-4-pyridinyl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-3-(1-prop-2-enoylpyrrolidin-3-yl)isoquinolin-1-one (PubChem CID 130249544) has the molecular formula C31H29FN4O3 and a molecular weight of 524.60 g/mol. Its IUPAC name is 2-[3-(2-amino-3-fluoro-4-pyridinyl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-3-(1-prop-2-enoylpyrrolidin-3-yl)isoquinolin-1-one.

Molecular Properties

• Compound Name: 2-[3-(2-amino-3-fluoro-4-pyridinyl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-3-(1-prop-2-enoylpyrrolidin-3-yl)isoquinolin-1-one
• PubChem CID: 130249544
• Molecular Formula: C31H29FN4O3
• Molecular Weight: 524.60 g/mol
• Exact Mass: 524.22
• IUPAC Name: 2-[3-(2-amino-3-fluoro-4-pyridinyl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-3-(1-prop-2-enoylpyrrolidin-3-yl)isoquinolin-1-one
• SMILES: C=CC(=O)N1CCC(c2cc3cc(C4CC4)ccc3c(=O)n2-c2cccc(-c3ccnc(N)c3F)c2CO)C1
• InChI: InChI=1S/C31H29FN4O3/c1-2-28(38)35-13-11-20(16-35)27-15-21-14-19(18-6-7-18)8-9-22(21)31(39)36(27)26-5-3-4-23(25(26)17-37)24-10-12-34-30(33)29(24)32/h2-5,8-10,12,14-15,18,20,37H,1,6-7,11,13,16-17H2,(H2,33,34)
• InChIKey: SOVJMYPPPVFVQI-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 101.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.60
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-amino-3-fluoro-4-pyridinyl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-3-(1-prop-2-enoylpyrrolidin-3-yl)isoquinolin-1-one?

The IUPAC name of 2-[3-(2-amino-3-fluoro-4-pyridinyl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-3-(1-prop-2-enoylpyrrolidin-3-yl)isoquinolin-1-one (CID 130249544) is 2-[3-(2-amino-3-fluoro-4-pyridinyl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-3-(1-prop-2-enoylpyrrolidin-3-yl)isoquinolin-1-one.

What is the SMILES notation for 2-[3-(2-amino-3-fluoro-4-pyridinyl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-3-(1-prop-2-enoylpyrrolidin-3-yl)isoquinolin-1-one?

The canonical SMILES for 2-[3-(2-amino-3-fluoro-4-pyridinyl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-3-(1-prop-2-enoylpyrrolidin-3-yl)isoquinolin-1-one is C=CC(=O)N1CCC(c2cc3cc(C4CC4)ccc3c(=O)n2-c2cccc(-c3ccnc(N)c3F)c2CO)C1.

What is the InChIKey of 2-[3-(2-amino-3-fluoro-4-pyridinyl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-3-(1-prop-2-enoylpyrrolidin-3-yl)isoquinolin-1-one?

The InChIKey is SOVJMYPPPVFVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O3/c1-2-28(38)35-13-11-20(16-35)27-15-21-14-19(18-6-7-18)8-9-22(21)31(39)36(27)26-5-3-4-23(25(26)17-37)24-10-12-34-30(33)29(24)32/h2-5,8-10,12,14-15,18,20,37H,1,6-7,11,13,16-17H2,(H2,33,34).

What are the key properties of 2-[3-(2-amino-3-fluoro-4-pyridinyl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-3-(1-prop-2-enoylpyrrolidin-3-yl)isoquinolin-1-one?

2-[3-(2-amino-3-fluoro-4-pyridinyl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-3-(1-prop-2-enoylpyrrolidin-3-yl)isoquinolin-1-one has a molecular weight of 524.60 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-amino-3-fluoro-4-pyridinyl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-3-(1-prop-2-enoylpyrrolidin-3-yl)isoquinolin-1-one is sourced from PubChem (CID 130249544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).