3-[1-[[5-(3-fluorophenyl)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid

C36H30FN3O3 — CID 176772688

About 3-[1-[[5-(3-fluorophenyl)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[1-[[5-(3-fluorophenyl)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 176772688) has the molecular formula C36H30FN3O3 and a molecular weight of 571.65 g/mol. Its IUPAC name is 3-[1-[[5-(3-fluorophenyl)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-[[5-(3-fluorophenyl)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid
• PubChem CID: 176772688
• Molecular Formula: C36H30FN3O3
• Molecular Weight: 571.65 g/mol
• Exact Mass: 571.23
• IUPAC Name: 3-[1-[[5-(3-fluorophenyl)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid
• SMILES: O=C(NC1(C23CC(C(=O)O)(C2)C3)CC1)c1cc(-c2cccc(F)c2)cc2cnn(Cc3ccc(-c4ccccc4)cc3)c12
• InChI: InChI=1S/C36H30FN3O3/c37-29-8-4-7-26(16-29)27-15-28-18-38-40(19-23-9-11-25(12-10-23)24-5-2-1-3-6-24)31(28)30(17-27)32(41)39-36(13-14-36)35-20-34(21-35,22-35)33(42)43/h1-12,15-18H,13-14,19-22H2,(H,39,41)(H,42,43)
• InChIKey: FGKMHUWPMSJDHZ-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.65
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[5-(3-fluorophenyl)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The IUPAC name of 3-[1-[[5-(3-fluorophenyl)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 176772688) is 3-[1-[[5-(3-fluorophenyl)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid.

What is the SMILES notation for 3-[1-[[5-(3-fluorophenyl)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The canonical SMILES for 3-[1-[[5-(3-fluorophenyl)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid is O=C(NC1(C23CC(C(=O)O)(C2)C3)CC1)c1cc(-c2cccc(F)c2)cc2cnn(Cc3ccc(-c4ccccc4)cc3)c12.

What is the InChIKey of 3-[1-[[5-(3-fluorophenyl)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The InChIKey is FGKMHUWPMSJDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30FN3O3/c37-29-8-4-7-26(16-29)27-15-28-18-38-40(19-23-9-11-25(12-10-23)24-5-2-1-3-6-24)31(28)30(17-27)32(41)39-36(13-14-36)35-20-34(21-35,22-35)33(42)43/h1-12,15-18H,13-14,19-22H2,(H,39,41)(H,42,43).

What are the key properties of 3-[1-[[5-(3-fluorophenyl)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid?

3-[1-[[5-(3-fluorophenyl)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 571.65 g/mol, XLogP of 7.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[5-(3-fluorophenyl)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 176772688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).