6-[[3-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-pyridinyl]-3-(hydroxymethyl)-1-methyl-6-oxo-2H-pyridin-5-yl]amino]-N,N-dimethylpyridine-3-carboxamide

C32H34FN7O4 — CID 71259497

IUPAC6-[[3-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-pyridinyl]-3-(hydroxymethyl)-1-methyl-6-oxo-2H-pyridin-5-yl]amino]-N,N-dimethylpyridine-3-carboxamide
SMILESCN(C)C(=O)c1ccc(NC2=CC(CO)(c3ccnc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3)CN(C)C2=O)nc1
InChIInChI=1S/C32H34FN7O4/c1-31(2,3)22-11-20-16-36-40(30(44)27(20)23(33)12-22)26-13-21(9-10-34-26)32(18-41)14-24(29(43)39(6)17-32)37-25-8-7-19(15-35-25)28(42)38(4)5/h7-16,41H,17-18H2,1-6H3,(H,35,37)
InChIKeyRTQWSBRLEMCFCS-UHFFFAOYSA-N
MW599.67 g/mol
LogP3.01
Rot. Bonds6

About 6-[[3-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-pyridinyl]-3-(hydroxymethyl)-1-methyl-6-oxo-2H-pyridin-5-yl]amino]-N,N-dimethylpyridine-3-carboxamide

6-[[3-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-pyridinyl]-3-(hydroxymethyl)-1-methyl-6-oxo-2H-pyridin-5-yl]amino]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 71259497) has the molecular formula C32H34FN7O4 and a molecular weight of 599.67 g/mol. Its IUPAC name is 6-[[3-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-pyridinyl]-3-(hydroxymethyl)-1-methyl-6-oxo-2H-pyridin-5-yl]amino]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[3-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-pyridinyl]-3-(hydroxymethyl)-1-methyl-6-oxo-2H-pyridin-5-yl]amino]-N,N-dimethylpyridine-3-carboxamide
PubChem CID71259497
Molecular FormulaC32H34FN7O4
Molecular Weight599.67 g/mol
Exact Mass599.27
IUPAC Name6-[[3-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-pyridinyl]-3-(hydroxymethyl)-1-methyl-6-oxo-2H-pyridin-5-yl]amino]-N,N-dimethylpyridine-3-carboxamide
SMILESCN(C)C(=O)c1ccc(NC2=CC(CO)(c3ccnc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3)CN(C)C2=O)nc1
InChIInChI=1S/C32H34FN7O4/c1-31(2,3)22-11-20-16-36-40(30(44)27(20)23(33)12-22)26-13-21(9-10-34-26)32(18-41)14-24(29(43)39(6)17-32)37-25-8-7-19(15-35-25)28(42)38(4)5/h7-16,41H,17-18H2,1-6H3,(H,35,37)
InChIKeyRTQWSBRLEMCFCS-UHFFFAOYSA-N
XLogP3.01
TPSA133.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.67
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[[3-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-pyridinyl]-3-(hydroxymethyl)-1-methyl-6-oxo-2H-pyridin-5-yl]amino]-N,N-dimethylpyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-pyridinyl]-3-(hydroxymethyl)-1-methyl-6-oxo-2H-pyridin-5-yl]amino]-N,N-dimethylpyridine-3-carboxamide?
The IUPAC name of 6-[[3-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-pyridinyl]-3-(hydroxymethyl)-1-methyl-6-oxo-2H-pyridin-5-yl]amino]-N,N-dimethylpyridine-3-carboxamide (CID 71259497) is 6-[[3-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-pyridinyl]-3-(hydroxymethyl)-1-methyl-6-oxo-2H-pyridin-5-yl]amino]-N,N-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 6-[[3-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-pyridinyl]-3-(hydroxymethyl)-1-methyl-6-oxo-2H-pyridin-5-yl]amino]-N,N-dimethylpyridine-3-carboxamide?
The canonical SMILES for 6-[[3-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-pyridinyl]-3-(hydroxymethyl)-1-methyl-6-oxo-2H-pyridin-5-yl]amino]-N,N-dimethylpyridine-3-carboxamide is CN(C)C(=O)c1ccc(NC2=CC(CO)(c3ccnc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3)CN(C)C2=O)nc1.
What is the InChIKey of 6-[[3-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-pyridinyl]-3-(hydroxymethyl)-1-methyl-6-oxo-2H-pyridin-5-yl]amino]-N,N-dimethylpyridine-3-carboxamide?
The InChIKey is RTQWSBRLEMCFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN7O4/c1-31(2,3)22-11-20-16-36-40(30(44)27(20)23(33)12-22)26-13-21(9-10-34-26)32(18-41)14-24(29(43)39(6)17-32)37-25-8-7-19(15-35-25)28(42)38(4)5/h7-16,41H,17-18H2,1-6H3,(H,35,37).
What are the key properties of 6-[[3-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-pyridinyl]-3-(hydroxymethyl)-1-methyl-6-oxo-2H-pyridin-5-yl]amino]-N,N-dimethylpyridine-3-carboxamide?
6-[[3-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-pyridinyl]-3-(hydroxymethyl)-1-methyl-6-oxo-2H-pyridin-5-yl]amino]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 599.67 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-pyridinyl]-3-(hydroxymethyl)-1-methyl-6-oxo-2H-pyridin-5-yl]amino]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 71259497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).