1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)pyrazole-4-carboxamide

C28H26FN7O3 — CID 71008283

IUPAC1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)pyrazole-4-carboxamide
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)c(Nc5ccccn5)n4)c3CO)ncc2c1
InChIInChI=1S/C28H26FN7O3/c1-28(2,3)17-11-16-13-32-36(27(39)24(16)20(29)12-17)22-8-6-7-21(19(22)15-37)35-14-18(25(30)38)26(34-35)33-23-9-4-5-10-31-23/h4-14,37H,15H2,1-3H3,(H2,30,38)(H,31,33,34)
InChIKeyOFEWZJGJARRSFX-UHFFFAOYSA-N
MW527.56 g/mol
LogP3.74
Rot. Bonds6

About 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)pyrazole-4-carboxamide

1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)pyrazole-4-carboxamide (PubChem CID 71008283) has the molecular formula C28H26FN7O3 and a molecular weight of 527.56 g/mol. Its IUPAC name is 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)pyrazole-4-carboxamide
PubChem CID71008283
Molecular FormulaC28H26FN7O3
Molecular Weight527.56 g/mol
Exact Mass527.21
IUPAC Name1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)pyrazole-4-carboxamide
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)c(Nc5ccccn5)n4)c3CO)ncc2c1
InChIInChI=1S/C28H26FN7O3/c1-28(2,3)17-11-16-13-32-36(27(39)24(16)20(29)12-17)22-8-6-7-21(19(22)15-37)35-14-18(25(30)38)26(34-35)33-23-9-4-5-10-31-23/h4-14,37H,15H2,1-3H3,(H2,30,38)(H,31,33,34)
InChIKeyOFEWZJGJARRSFX-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-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)pyrazole-4-carboxamide?
The IUPAC name of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)pyrazole-4-carboxamide (CID 71008283) is 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)pyrazole-4-carboxamide is CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)c(Nc5ccccn5)n4)c3CO)ncc2c1.
What is the InChIKey of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)pyrazole-4-carboxamide?
The InChIKey is OFEWZJGJARRSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN7O3/c1-28(2,3)17-11-16-13-32-36(27(39)24(16)20(29)12-17)22-8-6-7-21(19(22)15-37)35-14-18(25(30)38)26(34-35)33-23-9-4-5-10-31-23/h4-14,37H,15H2,1-3H3,(H2,30,38)(H,31,33,34).
What are the key properties of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)pyrazole-4-carboxamide?
1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)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-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 71008283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).