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

C28H29F2N7O3 — CID 59138911

IUPAC2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-6-(dimethylamino)-3,4-dihydroisoquinolin-1-one
SMILESCN(C)c1ccc2c(c1)CCN(c1cccc(-c3cn(C)c(=O)c(Nc4cnn(CC(F)F)c4)n3)c1CO)C2=O
InChIInChI=1S/C28H29F2N7O3/c1-34(2)19-7-8-20-17(11-19)9-10-37(27(20)39)24-6-4-5-21(22(24)16-38)23-14-35(3)28(40)26(33-23)32-18-12-31-36(13-18)15-25(29)30/h4-8,11-14,25,38H,9-10,15-16H2,1-3H3,(H,32,33)
InChIKeyDLQPWXHZKRFBHN-UHFFFAOYSA-N
MW549.58 g/mol
LogP3.41
Rot. Bonds8

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

2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-6-(dimethylamino)-3,4-dihydroisoquinolin-1-one (PubChem CID 59138911) has the molecular formula C28H29F2N7O3 and a molecular weight of 549.58 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]-6-(dimethylamino)-3,4-dihydroisoquinolin-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]-6-(dimethylamino)-3,4-dihydroisoquinolin-1-one
PubChem CID59138911
Molecular FormulaC28H29F2N7O3
Molecular Weight549.58 g/mol
Exact Mass549.23
IUPAC Name2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-6-(dimethylamino)-3,4-dihydroisoquinolin-1-one
SMILESCN(C)c1ccc2c(c1)CCN(c1cccc(-c3cn(C)c(=O)c(Nc4cnn(CC(F)F)c4)n3)c1CO)C2=O
InChIInChI=1S/C28H29F2N7O3/c1-34(2)19-7-8-20-17(11-19)9-10-37(27(20)39)24-6-4-5-21(22(24)16-38)23-14-35(3)28(40)26(33-23)32-18-12-31-36(13-18)15-25(29)30/h4-8,11-14,25,38H,9-10,15-16H2,1-3H3,(H,32,33)
InChIKeyDLQPWXHZKRFBHN-UHFFFAOYSA-N
XLogP3.41
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.58
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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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]-6-(dimethylamino)-3,4-dihydroisoquinolin-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]-6-(dimethylamino)-3,4-dihydroisoquinolin-1-one (CID 59138911) is 2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-6-(dimethylamino)-3,4-dihydroisoquinolin-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]-6-(dimethylamino)-3,4-dihydroisoquinolin-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]-6-(dimethylamino)-3,4-dihydroisoquinolin-1-one is CN(C)c1ccc2c(c1)CCN(c1cccc(-c3cn(C)c(=O)c(Nc4cnn(CC(F)F)c4)n3)c1CO)C2=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]-6-(dimethylamino)-3,4-dihydroisoquinolin-1-one?
The InChIKey is DLQPWXHZKRFBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N7O3/c1-34(2)19-7-8-20-17(11-19)9-10-37(27(20)39)24-6-4-5-21(22(24)16-38)23-14-35(3)28(40)26(33-23)32-18-12-31-36(13-18)15-25(29)30/h4-8,11-14,25,38H,9-10,15-16H2,1-3H3,(H,32,33).
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]-6-(dimethylamino)-3,4-dihydroisoquinolin-1-one?
2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-6-(dimethylamino)-3,4-dihydroisoquinolin-1-one has a molecular weight of 549.58 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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]-6-(dimethylamino)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 59138911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).