4-[3-[6-cyclopropyl-8-fluoro-1-oxo-3-[(1-prop-2-enoylazetidin-3-yl)methyl]isoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide

C32H31FN4O4 — CID 130249432

IUPAC4-[3-[6-cyclopropyl-8-fluoro-1-oxo-3-[(1-prop-2-enoylazetidin-3-yl)methyl]isoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide
SMILESC=CC(=O)N1CC(Cc2cc3cc(C4CC4)cc(F)c3c(=O)n2-c2cccc(-c3cc(C(N)=O)n(C)c3)c2CO)C1
InChIInChI=1S/C32H31FN4O4/c1-3-29(39)36-14-18(15-36)9-23-11-21-10-20(19-7-8-19)12-26(33)30(21)32(41)37(23)27-6-4-5-24(25(27)17-38)22-13-28(31(34)40)35(2)16-22/h3-6,10-13,16,18-19,38H,1,7-9,14-15,17H2,2H3,(H2,34,40)
InChIKeyKRFCMXAZVJOSRC-UHFFFAOYSA-N
MW554.62 g/mol
LogP3.79
Rot. Bonds8

About 4-[3-[6-cyclopropyl-8-fluoro-1-oxo-3-[(1-prop-2-enoylazetidin-3-yl)methyl]isoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide

4-[3-[6-cyclopropyl-8-fluoro-1-oxo-3-[(1-prop-2-enoylazetidin-3-yl)methyl]isoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide (PubChem CID 130249432) has the molecular formula C32H31FN4O4 and a molecular weight of 554.62 g/mol. Its IUPAC name is 4-[3-[6-cyclopropyl-8-fluoro-1-oxo-3-[(1-prop-2-enoylazetidin-3-yl)methyl]isoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[3-[6-cyclopropyl-8-fluoro-1-oxo-3-[(1-prop-2-enoylazetidin-3-yl)methyl]isoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide
PubChem CID130249432
Molecular FormulaC32H31FN4O4
Molecular Weight554.62 g/mol
Exact Mass554.23
IUPAC Name4-[3-[6-cyclopropyl-8-fluoro-1-oxo-3-[(1-prop-2-enoylazetidin-3-yl)methyl]isoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide
SMILESC=CC(=O)N1CC(Cc2cc3cc(C4CC4)cc(F)c3c(=O)n2-c2cccc(-c3cc(C(N)=O)n(C)c3)c2CO)C1
InChIInChI=1S/C32H31FN4O4/c1-3-29(39)36-14-18(15-36)9-23-11-21-10-20(19-7-8-19)12-26(33)30(21)32(41)37(23)27-6-4-5-24(25(27)17-38)22-13-28(31(34)40)35(2)16-22/h3-6,10-13,16,18-19,38H,1,7-9,14-15,17H2,2H3,(H2,34,40)
InChIKeyKRFCMXAZVJOSRC-UHFFFAOYSA-N
XLogP3.79
TPSA110.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.62
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[3-[6-cyclopropyl-8-fluoro-1-oxo-3-[(1-prop-2-enoylazetidin-3-yl)methyl]isoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-cyclopropyl-8-fluoro-1-oxo-3-[(1-prop-2-enoylazetidin-3-yl)methyl]isoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-[3-[6-cyclopropyl-8-fluoro-1-oxo-3-[(1-prop-2-enoylazetidin-3-yl)methyl]isoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide (CID 130249432) is 4-[3-[6-cyclopropyl-8-fluoro-1-oxo-3-[(1-prop-2-enoylazetidin-3-yl)methyl]isoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-[3-[6-cyclopropyl-8-fluoro-1-oxo-3-[(1-prop-2-enoylazetidin-3-yl)methyl]isoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-[3-[6-cyclopropyl-8-fluoro-1-oxo-3-[(1-prop-2-enoylazetidin-3-yl)methyl]isoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide is C=CC(=O)N1CC(Cc2cc3cc(C4CC4)cc(F)c3c(=O)n2-c2cccc(-c3cc(C(N)=O)n(C)c3)c2CO)C1.
What is the InChIKey of 4-[3-[6-cyclopropyl-8-fluoro-1-oxo-3-[(1-prop-2-enoylazetidin-3-yl)methyl]isoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is KRFCMXAZVJOSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN4O4/c1-3-29(39)36-14-18(15-36)9-23-11-21-10-20(19-7-8-19)12-26(33)30(21)32(41)37(23)27-6-4-5-24(25(27)17-38)22-13-28(31(34)40)35(2)16-22/h3-6,10-13,16,18-19,38H,1,7-9,14-15,17H2,2H3,(H2,34,40).
What are the key properties of 4-[3-[6-cyclopropyl-8-fluoro-1-oxo-3-[(1-prop-2-enoylazetidin-3-yl)methyl]isoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide?
4-[3-[6-cyclopropyl-8-fluoro-1-oxo-3-[(1-prop-2-enoylazetidin-3-yl)methyl]isoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 554.62 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-cyclopropyl-8-fluoro-1-oxo-3-[(1-prop-2-enoylazetidin-3-yl)methyl]isoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 130249432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).