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

C29H25F4N7O3 — CID 71008167

IUPAC1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazole-4-carboxamide
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)c(Nc5ccc(C(F)(F)F)cn5)n4)c3CO)ncc2c1
InChIInChI=1S/C29H25F4N7O3/c1-28(2,3)17-9-15-11-36-40(27(43)24(15)20(30)10-17)22-6-4-5-21(19(22)14-41)39-13-18(25(34)42)26(38-39)37-23-8-7-16(12-35-23)29(31,32)33/h4-13,41H,14H2,1-3H3,(H2,34,42)(H,35,37,38)
InChIKeyYKLGPENWGZKLNP-UHFFFAOYSA-N
MW595.56 g/mol
LogP4.76
Rot. Bonds6

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

1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazole-4-carboxamide (PubChem CID 71008167) has the molecular formula C29H25F4N7O3 and a molecular weight of 595.56 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]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazole-4-carboxamide
PubChem CID71008167
Molecular FormulaC29H25F4N7O3
Molecular Weight595.56 g/mol
Exact Mass595.20
IUPAC Name1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazole-4-carboxamide
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)c(Nc5ccc(C(F)(F)F)cn5)n4)c3CO)ncc2c1
InChIInChI=1S/C29H25F4N7O3/c1-28(2,3)17-9-15-11-36-40(27(43)24(15)20(30)10-17)22-6-4-5-21(19(22)14-41)39-13-18(25(34)42)26(38-39)37-23-8-7-16(12-35-23)29(31,32)33/h4-13,41H,14H2,1-3H3,(H2,34,42)(H,35,37,38)
InChIKeyYKLGPENWGZKLNP-UHFFFAOYSA-N
XLogP4.76
TPSA140.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.56
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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]pyrazole-4-carboxamide?
The IUPAC name of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazole-4-carboxamide (CID 71008167) is 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazole-4-carboxamide.
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]pyrazole-4-carboxamide?
The canonical SMILES for 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazole-4-carboxamide is CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(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]pyrazole-4-carboxamide?
The InChIKey is YKLGPENWGZKLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F4N7O3/c1-28(2,3)17-9-15-11-36-40(27(43)24(15)20(30)10-17)22-6-4-5-21(19(22)14-41)39-13-18(25(34)42)26(38-39)37-23-8-7-16(12-35-23)29(31,32)33/h4-13,41H,14H2,1-3H3,(H2,34,42)(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]pyrazole-4-carboxamide?
1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazole-4-carboxamide has a molecular weight of 595.56 g/mol, XLogP of 4.76, 6 rotatable bonds, 3 hydrogen bond donors, and 9 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]pyrazole-4-carboxamide is sourced from PubChem (CID 71008167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).