1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-hydroxy-4-methylphenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazole-4-carboxamide

C28H26FN7O3 — CID 121433728

IUPAC1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-hydroxy-4-methylphenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazole-4-carboxamide
SMILESCc1ccc(-n2cc(C(N)=O)c(Nc3ccc(F)cn3)n2)c(O)c1-n1ncc2cc(C(C)(C)C)ccc2c1=O
InChIInChI=1S/C28H26FN7O3/c1-15-5-9-21(35-14-20(25(30)38)26(34-35)33-22-10-7-18(29)13-31-22)24(37)23(15)36-27(39)19-8-6-17(28(2,3)4)11-16(19)12-32-36/h5-14,37H,1-4H3,(H2,30,38)(H,31,33,34)
InChIKeyDVJGYUPXXKEQSZ-UHFFFAOYSA-N
MW527.56 g/mol
LogP4.26
Rot. Bonds5

About 1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-hydroxy-4-methylphenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazole-4-carboxamide

1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-hydroxy-4-methylphenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazole-4-carboxamide (PubChem CID 121433728) has the molecular formula C28H26FN7O3 and a molecular weight of 527.56 g/mol. Its IUPAC name is 1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-hydroxy-4-methylphenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-hydroxy-4-methylphenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazole-4-carboxamide
PubChem CID121433728
Molecular FormulaC28H26FN7O3
Molecular Weight527.56 g/mol
Exact Mass527.21
IUPAC Name1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-hydroxy-4-methylphenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazole-4-carboxamide
SMILESCc1ccc(-n2cc(C(N)=O)c(Nc3ccc(F)cn3)n2)c(O)c1-n1ncc2cc(C(C)(C)C)ccc2c1=O
InChIInChI=1S/C28H26FN7O3/c1-15-5-9-21(35-14-20(25(30)38)26(34-35)33-22-10-7-18(29)13-31-22)24(37)23(15)36-27(39)19-8-6-17(28(2,3)4)11-16(19)12-32-36/h5-14,37H,1-4H3,(H2,30,38)(H,31,33,34)
InChIKeyDVJGYUPXXKEQSZ-UHFFFAOYSA-N
XLogP4.26
TPSA140.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.56
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-hydroxy-4-methylphenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-hydroxy-4-methylphenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-hydroxy-4-methylphenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazole-4-carboxamide (CID 121433728) is 1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-hydroxy-4-methylphenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-hydroxy-4-methylphenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-hydroxy-4-methylphenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazole-4-carboxamide is Cc1ccc(-n2cc(C(N)=O)c(Nc3ccc(F)cn3)n2)c(O)c1-n1ncc2cc(C(C)(C)C)ccc2c1=O.
What is the InChIKey of 1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-hydroxy-4-methylphenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazole-4-carboxamide?
The InChIKey is DVJGYUPXXKEQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN7O3/c1-15-5-9-21(35-14-20(25(30)38)26(34-35)33-22-10-7-18(29)13-31-22)24(37)23(15)36-27(39)19-8-6-17(28(2,3)4)11-16(19)12-32-36/h5-14,37H,1-4H3,(H2,30,38)(H,31,33,34).
What are the key properties of 1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-hydroxy-4-methylphenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazole-4-carboxamide?
1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-hydroxy-4-methylphenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazole-4-carboxamide has a molecular weight of 527.56 g/mol, XLogP of 4.26, 5 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-1-oxophthalazin-2-yl)-2-hydroxy-4-methylphenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 121433728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).