4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide

C25H22FN3O3 — CID 71007983

IUPAC4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)cc1C(N)=O
InChIInChI=1S/C25H22FN3O3/c1-28-12-17(11-22(28)24(27)31)18-3-2-4-21(19(18)13-30)29-8-7-15-9-16(14-5-6-14)10-20(26)23(15)25(29)32/h2-4,7-12,14,30H,5-6,13H2,1H3,(H2,27,31)
InChIKeyJYFDYBOJAMYOIC-UHFFFAOYSA-N
MW431.47 g/mol
LogP3.60
Rot. Bonds5

About 4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide

4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide (PubChem CID 71007983) has the molecular formula C25H22FN3O3 and a molecular weight of 431.47 g/mol. Its IUPAC name is 4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide
PubChem CID71007983
Molecular FormulaC25H22FN3O3
Molecular Weight431.47 g/mol
Exact Mass431.16
IUPAC Name4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)cc1C(N)=O
InChIInChI=1S/C25H22FN3O3/c1-28-12-17(11-22(28)24(27)31)18-3-2-4-21(19(18)13-30)29-8-7-15-9-16(14-5-6-14)10-20(26)23(15)25(29)32/h2-4,7-12,14,30H,5-6,13H2,1H3,(H2,27,31)
InChIKeyJYFDYBOJAMYOIC-UHFFFAOYSA-N
XLogP3.60
TPSA90.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide (CID 71007983) is 4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide is Cn1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)cc1C(N)=O.
What is the InChIKey of 4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is JYFDYBOJAMYOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3/c1-28-12-17(11-22(28)24(27)31)18-3-2-4-21(19(18)13-30)29-8-7-15-9-16(14-5-6-14)10-20(26)23(15)25(29)32/h2-4,7-12,14,30H,5-6,13H2,1H3,(H2,27,31).
What are the key properties of 4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide?
4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 431.47 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 71007983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).