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

C29H25F4N7O4 — CID 121433709

IUPAC[1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazol-4-yl] carbamate
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(OC(N)=O)c(Nc5ccc(C(F)(F)F)cn5)n4)c3CO)ncc2c1
InChIInChI=1S/C29H25F4N7O4/c1-28(2,3)17-9-15-11-36-40(26(42)24(15)19(30)10-17)21-6-4-5-20(18(21)14-41)39-13-22(44-27(34)43)25(38-39)37-23-8-7-16(12-35-23)29(31,32)33/h4-13,41H,14H2,1-3H3,(H2,34,43)(H,35,37,38)
InChIKeyXZKPERKGQIPQSX-UHFFFAOYSA-N
MW611.56 g/mol
LogP5.12
Rot. Bonds6

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

[1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazol-4-yl] carbamate (PubChem CID 121433709) has the molecular formula C29H25F4N7O4 and a molecular weight of 611.56 g/mol. Its IUPAC name is [1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazol-4-yl] carbamate.

Molecular Properties

Compound Name[1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazol-4-yl] carbamate
PubChem CID121433709
Molecular FormulaC29H25F4N7O4
Molecular Weight611.56 g/mol
Exact Mass611.19
IUPAC Name[1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazol-4-yl] carbamate
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(OC(N)=O)c(Nc5ccc(C(F)(F)F)cn5)n4)c3CO)ncc2c1
InChIInChI=1S/C29H25F4N7O4/c1-28(2,3)17-9-15-11-36-40(26(42)24(15)19(30)10-17)21-6-4-5-20(18(21)14-41)39-13-22(44-27(34)43)25(38-39)37-23-8-7-16(12-35-23)29(31,32)33/h4-13,41H,14H2,1-3H3,(H2,34,43)(H,35,37,38)
InChIKeyXZKPERKGQIPQSX-UHFFFAOYSA-N
XLogP5.12
TPSA150.18 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.56
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazol-4-yl] carbamate with MolForge

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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-(trifluoromethyl)-2-pyridinyl]amino]pyrazol-4-yl] carbamate?
The IUPAC name of [1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazol-4-yl] carbamate (CID 121433709) is [1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]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-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazol-4-yl] carbamate?
The canonical SMILES for [1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazol-4-yl] carbamate is CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(OC(N)=O)c(Nc5ccc(C(F)(F)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-(trifluoromethyl)-2-pyridinyl]amino]pyrazol-4-yl] carbamate?
The InChIKey is XZKPERKGQIPQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F4N7O4/c1-28(2,3)17-9-15-11-36-40(26(42)24(15)19(30)10-17)21-6-4-5-20(18(21)14-41)39-13-22(44-27(34)43)25(38-39)37-23-8-7-16(12-35-23)29(31,32)33/h4-13,41H,14H2,1-3H3,(H2,34,43)(H,35,37,38).
What are the key properties of [1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazol-4-yl] carbamate?
[1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazol-4-yl] carbamate has a molecular weight of 611.56 g/mol, XLogP of 5.12, 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-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazol-4-yl] carbamate is sourced from PubChem (CID 121433709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).