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

C34H34FN7O5 — CID 71008154

IUPAC1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carboxamide
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)c(Nc5ccc(C(=O)N6CCOCC6)cc5)n4)c3CO)ncc2c1
InChIInChI=1S/C34H34FN7O5/c1-34(2,3)22-15-21-17-37-42(33(46)29(21)26(35)16-22)28-6-4-5-27(25(28)19-43)41-18-24(30(36)44)31(39-41)38-23-9-7-20(8-10-23)32(45)40-11-13-47-14-12-40/h4-10,15-18,43H,11-14,19H2,1-3H3,(H2,36,44)(H,38,39)
InChIKeyYOKBFROBGCIQJY-UHFFFAOYSA-N
MW639.69 g/mol
LogP3.82
Rot. Bonds7

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

1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carboxamide (PubChem CID 71008154) has the molecular formula C34H34FN7O5 and a molecular weight of 639.69 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-carboxamide.

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-carboxamide
PubChem CID71008154
Molecular FormulaC34H34FN7O5
Molecular Weight639.69 g/mol
Exact Mass639.26
IUPAC Name1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carboxamide
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)c(Nc5ccc(C(=O)N6CCOCC6)cc5)n4)c3CO)ncc2c1
InChIInChI=1S/C34H34FN7O5/c1-34(2,3)22-15-21-17-37-42(33(46)29(21)26(35)16-22)28-6-4-5-27(25(28)19-43)41-18-24(30(36)44)31(39-41)38-23-9-7-20(8-10-23)32(45)40-11-13-47-14-12-40/h4-10,15-18,43H,11-14,19H2,1-3H3,(H2,36,44)(H,38,39)
InChIKeyYOKBFROBGCIQJY-UHFFFAOYSA-N
XLogP3.82
TPSA157.60 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.69
LogP ≤ 53.82
H-Bond Donors ≤ 53
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-carboxamide?
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-carboxamide (CID 71008154) is 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carboxamide.
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-carboxamide?
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-carboxamide is CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)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-carboxamide?
The InChIKey is YOKBFROBGCIQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN7O5/c1-34(2,3)22-15-21-17-37-42(33(46)29(21)26(35)16-22)28-6-4-5-27(25(28)19-43)41-18-24(30(36)44)31(39-41)38-23-9-7-20(8-10-23)32(45)40-11-13-47-14-12-40/h4-10,15-18,43H,11-14,19H2,1-3H3,(H2,36,44)(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-carboxamide?
1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carboxamide has a molecular weight of 639.69 g/mol, XLogP of 3.82, 7 rotatable bonds, 3 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-carboxamide is sourced from PubChem (CID 71008154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).