2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-(2-hydroxypropan-2-yl)isoquinolin-1-one

C29H27F3N6O4 — CID 46909189

IUPAC2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-(2-hydroxypropan-2-yl)isoquinolin-1-one
SMILESCn1cc(-c2cccc(-n3ccc4cc(C(C)(C)O)cc(F)c4c3=O)c2CO)nc(Nc2cnn(CC(F)F)c2)c1=O
InChIInChI=1S/C29H27F3N6O4/c1-29(2,42)17-9-16-7-8-38(27(40)25(16)21(30)10-17)23-6-4-5-19(20(23)15-39)22-13-36(3)28(41)26(35-22)34-18-11-33-37(12-18)14-24(31)32/h4-13,24,39,42H,14-15H2,1-3H3,(H,34,35)
InChIKeyMGCIHLGEFILSJP-UHFFFAOYSA-N
MW580.57 g/mol
LogP3.82
Rot. Bonds8

About 2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-(2-hydroxypropan-2-yl)isoquinolin-1-one

2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-(2-hydroxypropan-2-yl)isoquinolin-1-one (PubChem CID 46909189) has the molecular formula C29H27F3N6O4 and a molecular weight of 580.57 g/mol. Its IUPAC name is 2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-(2-hydroxypropan-2-yl)isoquinolin-1-one.

Molecular Properties

Compound Name2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-(2-hydroxypropan-2-yl)isoquinolin-1-one
PubChem CID46909189
Molecular FormulaC29H27F3N6O4
Molecular Weight580.57 g/mol
Exact Mass580.20
IUPAC Name2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-(2-hydroxypropan-2-yl)isoquinolin-1-one
SMILESCn1cc(-c2cccc(-n3ccc4cc(C(C)(C)O)cc(F)c4c3=O)c2CO)nc(Nc2cnn(CC(F)F)c2)c1=O
InChIInChI=1S/C29H27F3N6O4/c1-29(2,42)17-9-16-7-8-38(27(40)25(16)21(30)10-17)23-6-4-5-19(20(23)15-39)22-13-36(3)28(41)26(35-22)34-18-11-33-37(12-18)14-24(31)32/h4-13,24,39,42H,14-15H2,1-3H3,(H,34,35)
InChIKeyMGCIHLGEFILSJP-UHFFFAOYSA-N
XLogP3.82
TPSA127.20 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.57
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-(2-hydroxypropan-2-yl)isoquinolin-1-one 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 2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-(2-hydroxypropan-2-yl)isoquinolin-1-one?
The IUPAC name of 2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-(2-hydroxypropan-2-yl)isoquinolin-1-one (CID 46909189) is 2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-(2-hydroxypropan-2-yl)isoquinolin-1-one.
What is the SMILES notation for 2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-(2-hydroxypropan-2-yl)isoquinolin-1-one?
The canonical SMILES for 2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-(2-hydroxypropan-2-yl)isoquinolin-1-one is Cn1cc(-c2cccc(-n3ccc4cc(C(C)(C)O)cc(F)c4c3=O)c2CO)nc(Nc2cnn(CC(F)F)c2)c1=O.
What is the InChIKey of 2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-(2-hydroxypropan-2-yl)isoquinolin-1-one?
The InChIKey is MGCIHLGEFILSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O4/c1-29(2,42)17-9-16-7-8-38(27(40)25(16)21(30)10-17)23-6-4-5-19(20(23)15-39)22-13-36(3)28(41)26(35-22)34-18-11-33-37(12-18)14-24(31)32/h4-13,24,39,42H,14-15H2,1-3H3,(H,34,35).
What are the key properties of 2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-(2-hydroxypropan-2-yl)isoquinolin-1-one?
2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-(2-hydroxypropan-2-yl)isoquinolin-1-one has a molecular weight of 580.57 g/mol, XLogP of 3.82, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-(2-hydroxypropan-2-yl)isoquinolin-1-one is sourced from PubChem (CID 46909189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).