2-[2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile

C30H29F2N7O3 — CID 59138908

IUPAC2-[2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile
SMILESCn1cc(-c2cccc(N3CCc4cc(C(C)(C)C#N)ccc4C3=O)c2CO)nc(Nc2cnn(CC(F)F)c2)c1=O
InChIInChI=1S/C30H29F2N7O3/c1-30(2,17-33)19-7-8-21-18(11-19)9-10-39(28(21)41)25-6-4-5-22(23(25)16-40)24-14-37(3)29(42)27(36-24)35-20-12-34-38(13-20)15-26(31)32/h4-8,11-14,26,40H,9-10,15-16H2,1-3H3,(H,35,36)
InChIKeyDGGKPTLDCHEKHT-UHFFFAOYSA-N
MW573.60 g/mol
LogP4.15
Rot. Bonds8

About 2-[2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile

2-[2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile (PubChem CID 59138908) has the molecular formula C30H29F2N7O3 and a molecular weight of 573.60 g/mol. Its IUPAC name is 2-[2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile
PubChem CID59138908
Molecular FormulaC30H29F2N7O3
Molecular Weight573.60 g/mol
Exact Mass573.23
IUPAC Name2-[2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile
SMILESCn1cc(-c2cccc(N3CCc4cc(C(C)(C)C#N)ccc4C3=O)c2CO)nc(Nc2cnn(CC(F)F)c2)c1=O
InChIInChI=1S/C30H29F2N7O3/c1-30(2,17-33)19-7-8-21-18(11-19)9-10-39(28(21)41)25-6-4-5-22(23(25)16-40)24-14-37(3)29(42)27(36-24)35-20-12-34-38(13-20)15-26(31)32/h4-8,11-14,26,40H,9-10,15-16H2,1-3H3,(H,35,36)
InChIKeyDGGKPTLDCHEKHT-UHFFFAOYSA-N
XLogP4.15
TPSA129.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.60
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile with MolForge

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Related Compounds

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CID 46909091
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CID 46909189
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CID 56655454
CID 56655454

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile (CID 59138908) is 2-[2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile is Cn1cc(-c2cccc(N3CCc4cc(C(C)(C)C#N)ccc4C3=O)c2CO)nc(Nc2cnn(CC(F)F)c2)c1=O.
What is the InChIKey of 2-[2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile?
The InChIKey is DGGKPTLDCHEKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N7O3/c1-30(2,17-33)19-7-8-21-18(11-19)9-10-39(28(21)41)25-6-4-5-22(23(25)16-40)24-14-37(3)29(42)27(36-24)35-20-12-34-38(13-20)15-26(31)32/h4-8,11-14,26,40H,9-10,15-16H2,1-3H3,(H,35,36).
What are the key properties of 2-[2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile?
2-[2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile has a molecular weight of 573.60 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile is sourced from PubChem (CID 59138908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).