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

C28H26FN7O4 — CID 121433714

IUPAC[1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazol-4-yl] carbamate
SMILESCC(C)(C)c1ccc2c(=O)n(-c3cccc(-n4cc(OC(N)=O)c(Nc5ccc(F)cn5)n4)c3CO)ncc2c1
InChIInChI=1S/C28H26FN7O4/c1-28(2,3)17-7-9-19-16(11-17)12-32-36(26(19)38)22-6-4-5-21(20(22)15-37)35-14-23(40-27(30)39)25(34-35)33-24-10-8-18(29)13-31-24/h4-14,37H,15H2,1-3H3,(H2,30,39)(H,31,33,34)
InChIKeyHVGRAVGUXOWCCR-UHFFFAOYSA-N
MW543.56 g/mol
LogP4.10
Rot. Bonds6

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

[1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazol-4-yl] carbamate (PubChem CID 121433714) has the molecular formula C28H26FN7O4 and a molecular weight of 543.56 g/mol. Its IUPAC name is [1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazol-4-yl] carbamate.

Molecular Properties

Compound Name[1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazol-4-yl] carbamate
PubChem CID121433714
Molecular FormulaC28H26FN7O4
Molecular Weight543.56 g/mol
Exact Mass543.20
IUPAC Name[1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazol-4-yl] carbamate
SMILESCC(C)(C)c1ccc2c(=O)n(-c3cccc(-n4cc(OC(N)=O)c(Nc5ccc(F)cn5)n4)c3CO)ncc2c1
InChIInChI=1S/C28H26FN7O4/c1-28(2,3)17-7-9-19-16(11-17)12-32-36(26(19)38)22-6-4-5-21(20(22)15-37)35-14-23(40-27(30)39)25(34-35)33-24-10-8-18(29)13-31-24/h4-14,37H,15H2,1-3H3,(H2,30,39)(H,31,33,34)
InChIKeyHVGRAVGUXOWCCR-UHFFFAOYSA-N
XLogP4.10
TPSA150.18 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.56
LogP ≤ 54.10
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-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazol-4-yl] carbamate?
The IUPAC name of [1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazol-4-yl] carbamate (CID 121433714) is [1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazol-4-yl] carbamate.
What is the SMILES notation for [1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazol-4-yl] carbamate?
The canonical SMILES for [1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazol-4-yl] carbamate is CC(C)(C)c1ccc2c(=O)n(-c3cccc(-n4cc(OC(N)=O)c(Nc5ccc(F)cn5)n4)c3CO)ncc2c1.
What is the InChIKey of [1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazol-4-yl] carbamate?
The InChIKey is HVGRAVGUXOWCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN7O4/c1-28(2,3)17-7-9-19-16(11-17)12-32-36(26(19)38)22-6-4-5-21(20(22)15-37)35-14-23(40-27(30)39)25(34-35)33-24-10-8-18(29)13-31-24/h4-14,37H,15H2,1-3H3,(H2,30,39)(H,31,33,34).
What are the key properties of [1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazol-4-yl] carbamate?
[1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazol-4-yl] carbamate has a molecular weight of 543.56 g/mol, XLogP of 4.10, 6 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-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazol-4-yl] carbamate is sourced from PubChem (CID 121433714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).