[1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyrazin-2-ylamino)pyrazol-4-yl] carbamate

C27H25FN8O4 — CID 121433720

IUPAC[1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyrazin-2-ylamino)pyrazol-4-yl] carbamate
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(OC(N)=O)c(Nc5cnccn5)n4)c3CO)ncc2c1
InChIInChI=1S/C27H25FN8O4/c1-27(2,3)16-9-15-11-32-36(25(38)23(15)18(28)10-16)20-6-4-5-19(17(20)14-37)35-13-21(40-26(29)39)24(34-35)33-22-12-30-7-8-31-22/h4-13,37H,14H2,1-3H3,(H2,29,39)(H,31,33,34)
InChIKeyJMQTVZZRROGMLW-UHFFFAOYSA-N
MW544.55 g/mol
LogP3.49
Rot. Bonds6

About [1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyrazin-2-ylamino)pyrazol-4-yl] carbamate

[1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyrazin-2-ylamino)pyrazol-4-yl] carbamate (PubChem CID 121433720) has the molecular formula C27H25FN8O4 and a molecular weight of 544.55 g/mol. Its IUPAC name is [1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyrazin-2-ylamino)pyrazol-4-yl] carbamate.

Molecular Properties

Compound Name[1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyrazin-2-ylamino)pyrazol-4-yl] carbamate
PubChem CID121433720
Molecular FormulaC27H25FN8O4
Molecular Weight544.55 g/mol
Exact Mass544.20
IUPAC Name[1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyrazin-2-ylamino)pyrazol-4-yl] carbamate
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(OC(N)=O)c(Nc5cnccn5)n4)c3CO)ncc2c1
InChIInChI=1S/C27H25FN8O4/c1-27(2,3)16-9-15-11-32-36(25(38)23(15)18(28)10-16)20-6-4-5-19(17(20)14-37)35-13-21(40-26(29)39)24(34-35)33-22-12-30-7-8-31-22/h4-13,37H,14H2,1-3H3,(H2,29,39)(H,31,33,34)
InChIKeyJMQTVZZRROGMLW-UHFFFAOYSA-N
XLogP3.49
TPSA163.07 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.55
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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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-(pyrazin-2-ylamino)pyrazol-4-yl] carbamate?
The IUPAC name of [1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyrazin-2-ylamino)pyrazol-4-yl] carbamate (CID 121433720) is [1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyrazin-2-ylamino)pyrazol-4-yl] carbamate.
What is the SMILES notation for [1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyrazin-2-ylamino)pyrazol-4-yl] carbamate?
The canonical SMILES for [1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyrazin-2-ylamino)pyrazol-4-yl] carbamate is CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(OC(N)=O)c(Nc5cnccn5)n4)c3CO)ncc2c1.
What is the InChIKey of [1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyrazin-2-ylamino)pyrazol-4-yl] carbamate?
The InChIKey is JMQTVZZRROGMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN8O4/c1-27(2,3)16-9-15-11-32-36(25(38)23(15)18(28)10-16)20-6-4-5-19(17(20)14-37)35-13-21(40-26(29)39)24(34-35)33-22-12-30-7-8-31-22/h4-13,37H,14H2,1-3H3,(H2,29,39)(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-(pyrazin-2-ylamino)pyrazol-4-yl] carbamate?
[1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyrazin-2-ylamino)pyrazol-4-yl] carbamate has a molecular weight of 544.55 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 11 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-(pyrazin-2-ylamino)pyrazol-4-yl] carbamate is sourced from PubChem (CID 121433720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).