1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carbonitrile

C34H32FN7O4 — CID 71008190

IUPAC1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carbonitrile
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C#N)c(Nc5ccc(C(=O)N6CCOCC6)cc5)n4)c3CO)ncc2c1
InChIInChI=1S/C34H32FN7O4/c1-34(2,3)24-15-22-18-37-42(33(45)30(22)27(35)16-24)29-6-4-5-28(26(29)20-43)41-19-23(17-36)31(39-41)38-25-9-7-21(8-10-25)32(44)40-11-13-46-14-12-40/h4-10,15-16,18-19,43H,11-14,20H2,1-3H3,(H,38,39)
InChIKeyIAAYBDCZRSTOQH-UHFFFAOYSA-N
MW621.67 g/mol
LogP4.59
Rot. Bonds6

About 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carbonitrile

1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carbonitrile (PubChem CID 71008190) has the molecular formula C34H32FN7O4 and a molecular weight of 621.67 g/mol. Its IUPAC name is 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carbonitrile
PubChem CID71008190
Molecular FormulaC34H32FN7O4
Molecular Weight621.67 g/mol
Exact Mass621.25
IUPAC Name1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carbonitrile
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C#N)c(Nc5ccc(C(=O)N6CCOCC6)cc5)n4)c3CO)ncc2c1
InChIInChI=1S/C34H32FN7O4/c1-34(2,3)24-15-22-18-37-42(33(45)30(22)27(35)16-24)29-6-4-5-28(26(29)20-43)41-19-23(17-36)31(39-41)38-25-9-7-21(8-10-25)32(44)40-11-13-46-14-12-40/h4-10,15-16,18-19,43H,11-14,20H2,1-3H3,(H,38,39)
InChIKeyIAAYBDCZRSTOQH-UHFFFAOYSA-N
XLogP4.59
TPSA138.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.67
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carbonitrile?
The IUPAC name of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carbonitrile (CID 71008190) is 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carbonitrile is CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C#N)c(Nc5ccc(C(=O)N6CCOCC6)cc5)n4)c3CO)ncc2c1.
What is the InChIKey of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carbonitrile?
The InChIKey is IAAYBDCZRSTOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN7O4/c1-34(2,3)24-15-22-18-37-42(33(45)30(22)27(35)16-24)29-6-4-5-28(26(29)20-43)41-19-23(17-36)31(39-41)38-25-9-7-21(8-10-25)32(44)40-11-13-46-14-12-40/h4-10,15-16,18-19,43H,11-14,20H2,1-3H3,(H,38,39).
What are the key properties of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carbonitrile?
1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carbonitrile has a molecular weight of 621.67 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 10 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-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carbonitrile is sourced from PubChem (CID 71008190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).