1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazole-4-carboxamide

C28H25F2N7O3 — CID 71008590

IUPAC1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazole-4-carboxamide
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)c(Nc5ccc(F)cn5)n4)c3CO)ncc2c1
InChIInChI=1S/C28H25F2N7O3/c1-28(2,3)16-9-15-11-33-37(27(40)24(15)20(30)10-16)22-6-4-5-21(19(22)14-38)36-13-18(25(31)39)26(35-36)34-23-8-7-17(29)12-32-23/h4-13,38H,14H2,1-3H3,(H2,31,39)(H,32,34,35)
InChIKeyGKMWPCOWXFFQJA-UHFFFAOYSA-N
MW545.55 g/mol
LogP3.88
Rot. Bonds6

About 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazole-4-carboxamide

1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazole-4-carboxamide (PubChem CID 71008590) has the molecular formula C28H25F2N7O3 and a molecular weight of 545.55 g/mol. Its IUPAC name is 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazole-4-carboxamide
PubChem CID71008590
Molecular FormulaC28H25F2N7O3
Molecular Weight545.55 g/mol
Exact Mass545.20
IUPAC Name1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazole-4-carboxamide
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)c(Nc5ccc(F)cn5)n4)c3CO)ncc2c1
InChIInChI=1S/C28H25F2N7O3/c1-28(2,3)16-9-15-11-33-37(27(40)24(15)20(30)10-16)22-6-4-5-21(19(22)14-38)36-13-18(25(31)39)26(35-36)34-23-8-7-17(29)12-32-23/h4-13,38H,14H2,1-3H3,(H2,31,39)(H,32,34,35)
InChIKeyGKMWPCOWXFFQJA-UHFFFAOYSA-N
XLogP3.88
TPSA140.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.55
LogP ≤ 53.88
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-[(5-fluoro-2-pyridinyl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazole-4-carboxamide (CID 71008590) is 1-[3-(6-tert-butyl-8-fluoro-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-8-fluoro-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-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazole-4-carboxamide is CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)c(Nc5ccc(F)cn5)n4)c3CO)ncc2c1.
What is the InChIKey of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazole-4-carboxamide?
The InChIKey is GKMWPCOWXFFQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N7O3/c1-28(2,3)16-9-15-11-33-37(27(40)24(15)20(30)10-16)22-6-4-5-21(19(22)14-38)36-13-18(25(31)39)26(35-36)34-23-8-7-17(29)12-32-23/h4-13,38H,14H2,1-3H3,(H2,31,39)(H,32,34,35).
What are the key properties of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazole-4-carboxamide?
1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazole-4-carboxamide has a molecular weight of 545.55 g/mol, XLogP of 3.88, 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-[(5-fluoro-2-pyridinyl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 71008590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).