(E)-3-[4-[[1-[[3-cyclohexyl-2-(4-fluorophenyl)indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid

C34H33FN4O4 — CID 54761076

IUPAC(E)-3-[4-[[1-[[3-cyclohexyl-2-(4-fluorophenyl)indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)n(-c5ccc(F)cc5)nc4c3)CCC2)cc1
InChIInChI=1S/C34H33FN4O4/c35-25-11-15-27(16-12-25)39-31(23-5-2-1-3-6-23)28-17-10-24(21-29(28)38-39)32(42)37-34(19-4-20-34)33(43)36-26-13-7-22(8-14-26)9-18-30(40)41/h7-18,21,23H,1-6,19-20H2,(H,36,43)(H,37,42)(H,40,41)/b18-9+
InChIKeyKOJJAVUWLFBFQU-GIJQJNRQSA-N
MW580.66 g/mol
LogP6.60
Rot. Bonds8

About (E)-3-[4-[[1-[[3-cyclohexyl-2-(4-fluorophenyl)indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[1-[[3-cyclohexyl-2-(4-fluorophenyl)indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 54761076) has the molecular formula C34H33FN4O4 and a molecular weight of 580.66 g/mol. Its IUPAC name is (E)-3-[4-[[1-[[3-cyclohexyl-2-(4-fluorophenyl)indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[1-[[3-cyclohexyl-2-(4-fluorophenyl)indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID54761076
Molecular FormulaC34H33FN4O4
Molecular Weight580.66 g/mol
Exact Mass580.25
IUPAC Name(E)-3-[4-[[1-[[3-cyclohexyl-2-(4-fluorophenyl)indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)n(-c5ccc(F)cc5)nc4c3)CCC2)cc1
InChIInChI=1S/C34H33FN4O4/c35-25-11-15-27(16-12-25)39-31(23-5-2-1-3-6-23)28-17-10-24(21-29(28)38-39)32(42)37-34(19-4-20-34)33(43)36-26-13-7-22(8-14-26)9-18-30(40)41/h7-18,21,23H,1-6,19-20H2,(H,36,43)(H,37,42)(H,40,41)/b18-9+
InChIKeyKOJJAVUWLFBFQU-GIJQJNRQSA-N
XLogP6.60
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.66
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-[[1-[[3-cyclohexyl-2-(4-fluorophenyl)indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid 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 (E)-3-[4-[[1-[[3-cyclohexyl-2-(4-fluorophenyl)indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[1-[[3-cyclohexyl-2-(4-fluorophenyl)indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid (CID 54761076) is (E)-3-[4-[[1-[[3-cyclohexyl-2-(4-fluorophenyl)indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[1-[[3-cyclohexyl-2-(4-fluorophenyl)indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[1-[[3-cyclohexyl-2-(4-fluorophenyl)indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)n(-c5ccc(F)cc5)nc4c3)CCC2)cc1.
What is the InChIKey of (E)-3-[4-[[1-[[3-cyclohexyl-2-(4-fluorophenyl)indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is KOJJAVUWLFBFQU-GIJQJNRQSA-N. The full InChI is InChI=1S/C34H33FN4O4/c35-25-11-15-27(16-12-25)39-31(23-5-2-1-3-6-23)28-17-10-24(21-29(28)38-39)32(42)37-34(19-4-20-34)33(43)36-26-13-7-22(8-14-26)9-18-30(40)41/h7-18,21,23H,1-6,19-20H2,(H,36,43)(H,37,42)(H,40,41)/b18-9+.
What are the key properties of (E)-3-[4-[[1-[[3-cyclohexyl-2-(4-fluorophenyl)indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[1-[[3-cyclohexyl-2-(4-fluorophenyl)indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 580.66 g/mol, XLogP of 6.60, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[1-[[3-cyclohexyl-2-(4-fluorophenyl)indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 54761076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).