1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazole-4-carboxamide

C28H26FN7O3 — CID 71008546

IUPAC1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazole-4-carboxamide
SMILESCC(C)(C)c1ccc2c(=O)n(-c3cccc(-n4cc(C(N)=O)c(Nc5ccc(F)cn5)n4)c3CO)ncc2c1
InChIInChI=1S/C28H26FN7O3/c1-28(2,3)17-7-9-19-16(11-17)12-32-36(27(19)39)23-6-4-5-22(21(23)15-37)35-14-20(25(30)38)26(34-35)33-24-10-8-18(29)13-31-24/h4-14,37H,15H2,1-3H3,(H2,30,38)(H,31,33,34)
InChIKeyOAXGPZZRBYXQMA-UHFFFAOYSA-N
MW527.56 g/mol
LogP3.74
Rot. Bonds6

About 1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazole-4-carboxamide

1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazole-4-carboxamide (PubChem CID 71008546) has the molecular formula C28H26FN7O3 and a molecular weight of 527.56 g/mol. Its IUPAC name is 1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazole-4-carboxamide
PubChem CID71008546
Molecular FormulaC28H26FN7O3
Molecular Weight527.56 g/mol
Exact Mass527.21
IUPAC Name1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazole-4-carboxamide
SMILESCC(C)(C)c1ccc2c(=O)n(-c3cccc(-n4cc(C(N)=O)c(Nc5ccc(F)cn5)n4)c3CO)ncc2c1
InChIInChI=1S/C28H26FN7O3/c1-28(2,3)17-7-9-19-16(11-17)12-32-36(27(19)39)23-6-4-5-22(21(23)15-37)35-14-20(25(30)38)26(34-35)33-24-10-8-18(29)13-31-24/h4-14,37H,15H2,1-3H3,(H2,30,38)(H,31,33,34)
InChIKeyOAXGPZZRBYXQMA-UHFFFAOYSA-N
XLogP3.74
TPSA140.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.56
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazole-4-carboxamide (CID 71008546) is 1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazole-4-carboxamide is CC(C)(C)c1ccc2c(=O)n(-c3cccc(-n4cc(C(N)=O)c(Nc5ccc(F)cn5)n4)c3CO)ncc2c1.
What is the InChIKey of 1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazole-4-carboxamide?
The InChIKey is OAXGPZZRBYXQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN7O3/c1-28(2,3)17-7-9-19-16(11-17)12-32-36(27(19)39)23-6-4-5-22(21(23)15-37)35-14-20(25(30)38)26(34-35)33-24-10-8-18(29)13-31-24/h4-14,37H,15H2,1-3H3,(H2,30,38)(H,31,33,34).
What are the key properties of 1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazole-4-carboxamide?
1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazole-4-carboxamide has a molecular weight of 527.56 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 71008546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).