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

C31H29FN4O4 — CID 130249443

IUPAC4-[3-[6-cyclopropyl-8-fluoro-1-oxo-3-(1-prop-2-enoylazetidin-3-yl)isoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide
SMILESC=CC(=O)N1CC(c2cc3cc(C4CC4)cc(F)c3c(=O)n2-c2cccc(-c3cc(C(N)=O)n(C)c3)c2CO)C1
InChIInChI=1S/C31H29FN4O4/c1-3-28(38)35-14-21(15-35)26-11-19-9-18(17-7-8-17)10-24(32)29(19)31(40)36(26)25-6-4-5-22(23(25)16-37)20-12-27(30(33)39)34(2)13-20/h3-6,9-13,17,21,37H,1,7-8,14-16H2,2H3,(H2,33,39)
InChIKeyILYBTAXMEKDQGZ-UHFFFAOYSA-N
MW540.60 g/mol
LogP3.72
Rot. Bonds7

About 4-[3-[6-cyclopropyl-8-fluoro-1-oxo-3-(1-prop-2-enoylazetidin-3-yl)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)isoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide (PubChem CID 130249443) has the molecular formula C31H29FN4O4 and a molecular weight of 540.60 g/mol. Its IUPAC name is 4-[3-[6-cyclopropyl-8-fluoro-1-oxo-3-(1-prop-2-enoylazetidin-3-yl)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)isoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide
PubChem CID130249443
Molecular FormulaC31H29FN4O4
Molecular Weight540.60 g/mol
Exact Mass540.22
IUPAC Name4-[3-[6-cyclopropyl-8-fluoro-1-oxo-3-(1-prop-2-enoylazetidin-3-yl)isoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide
SMILESC=CC(=O)N1CC(c2cc3cc(C4CC4)cc(F)c3c(=O)n2-c2cccc(-c3cc(C(N)=O)n(C)c3)c2CO)C1
InChIInChI=1S/C31H29FN4O4/c1-3-28(38)35-14-21(15-35)26-11-19-9-18(17-7-8-17)10-24(32)29(19)31(40)36(26)25-6-4-5-22(23(25)16-37)20-12-27(30(33)39)34(2)13-20/h3-6,9-13,17,21,37H,1,7-8,14-16H2,2H3,(H2,33,39)
InChIKeyILYBTAXMEKDQGZ-UHFFFAOYSA-N
XLogP3.72
TPSA110.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.60
LogP ≤ 53.72
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)isoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-cyclopropyl-8-fluoro-1-oxo-3-(1-prop-2-enoylazetidin-3-yl)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)isoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide (CID 130249443) is 4-[3-[6-cyclopropyl-8-fluoro-1-oxo-3-(1-prop-2-enoylazetidin-3-yl)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)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)isoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide is C=CC(=O)N1CC(c2cc3cc(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)isoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is ILYBTAXMEKDQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O4/c1-3-28(38)35-14-21(15-35)26-11-19-9-18(17-7-8-17)10-24(32)29(19)31(40)36(26)25-6-4-5-22(23(25)16-37)20-12-27(30(33)39)34(2)13-20/h3-6,9-13,17,21,37H,1,7-8,14-16H2,2H3,(H2,33,39).
What are the key properties of 4-[3-[6-cyclopropyl-8-fluoro-1-oxo-3-(1-prop-2-enoylazetidin-3-yl)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)isoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 540.60 g/mol, XLogP of 3.72, 7 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)isoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 130249443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).