4-[[1-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3,3-difluorocyclobutanecarbonyl]amino]benzoic acid

C32H30F2N4O4 — CID 54759965

IUPAC4-[[1-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3,3-difluorocyclobutanecarbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)n(-c5ccccc5)nc4c3)CC(F)(F)C2)cc1
InChIInChI=1S/C32H30F2N4O4/c33-32(34)18-31(19-32,30(42)35-23-14-11-21(12-15-23)29(40)41)36-28(39)22-13-16-25-26(17-22)37-38(24-9-5-2-6-10-24)27(25)20-7-3-1-4-8-20/h2,5-6,9-17,20H,1,3-4,7-8,18-19H2,(H,35,42)(H,36,39)(H,40,41)
InChIKeyJHWIZAZOMVRPLQ-UHFFFAOYSA-N
MW572.61 g/mol
LogP6.31
Rot. Bonds7

About 4-[[1-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3,3-difluorocyclobutanecarbonyl]amino]benzoic acid

4-[[1-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3,3-difluorocyclobutanecarbonyl]amino]benzoic acid (PubChem CID 54759965) has the molecular formula C32H30F2N4O4 and a molecular weight of 572.61 g/mol. Its IUPAC name is 4-[[1-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3,3-difluorocyclobutanecarbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[1-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3,3-difluorocyclobutanecarbonyl]amino]benzoic acid
PubChem CID54759965
Molecular FormulaC32H30F2N4O4
Molecular Weight572.61 g/mol
Exact Mass572.22
IUPAC Name4-[[1-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3,3-difluorocyclobutanecarbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)n(-c5ccccc5)nc4c3)CC(F)(F)C2)cc1
InChIInChI=1S/C32H30F2N4O4/c33-32(34)18-31(19-32,30(42)35-23-14-11-21(12-15-23)29(40)41)36-28(39)22-13-16-25-26(17-22)37-38(24-9-5-2-6-10-24)27(25)20-7-3-1-4-8-20/h2,5-6,9-17,20H,1,3-4,7-8,18-19H2,(H,35,42)(H,36,39)(H,40,41)
InChIKeyJHWIZAZOMVRPLQ-UHFFFAOYSA-N
XLogP6.31
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.61
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3,3-difluorocyclobutanecarbonyl]amino]benzoic acid?
The IUPAC name of 4-[[1-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3,3-difluorocyclobutanecarbonyl]amino]benzoic acid (CID 54759965) is 4-[[1-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3,3-difluorocyclobutanecarbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[1-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3,3-difluorocyclobutanecarbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[1-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3,3-difluorocyclobutanecarbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)n(-c5ccccc5)nc4c3)CC(F)(F)C2)cc1.
What is the InChIKey of 4-[[1-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3,3-difluorocyclobutanecarbonyl]amino]benzoic acid?
The InChIKey is JHWIZAZOMVRPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F2N4O4/c33-32(34)18-31(19-32,30(42)35-23-14-11-21(12-15-23)29(40)41)36-28(39)22-13-16-25-26(17-22)37-38(24-9-5-2-6-10-24)27(25)20-7-3-1-4-8-20/h2,5-6,9-17,20H,1,3-4,7-8,18-19H2,(H,35,42)(H,36,39)(H,40,41).
What are the key properties of 4-[[1-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3,3-difluorocyclobutanecarbonyl]amino]benzoic acid?
4-[[1-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3,3-difluorocyclobutanecarbonyl]amino]benzoic acid has a molecular weight of 572.61 g/mol, XLogP of 6.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3,3-difluorocyclobutanecarbonyl]amino]benzoic acid is sourced from PubChem (CID 54759965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).