3-[1-[[5-(2,4-difluorophenyl)-1-[(4-fluorophenyl)methyl]indazole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid

C30H24F3N3O3 — CID 176771483

About 3-[1-[[5-(2,4-difluorophenyl)-1-[(4-fluorophenyl)methyl]indazole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[1-[[5-(2,4-difluorophenyl)-1-[(4-fluorophenyl)methyl]indazole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 176771483) has the molecular formula C30H24F3N3O3 and a molecular weight of 531.53 g/mol. Its IUPAC name is 3-[1-[[5-(2,4-difluorophenyl)-1-[(4-fluorophenyl)methyl]indazole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-[[5-(2,4-difluorophenyl)-1-[(4-fluorophenyl)methyl]indazole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid
• PubChem CID: 176771483
• Molecular Formula: C30H24F3N3O3
• Molecular Weight: 531.53 g/mol
• Exact Mass: 531.18
• IUPAC Name: 3-[1-[[5-(2,4-difluorophenyl)-1-[(4-fluorophenyl)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(-c2ccc(F)cc2F)cc2cnn(Cc3ccc(F)cc3)c12
• InChI: InChI=1S/C30H24F3N3O3/c31-20-3-1-17(2-4-20)13-36-25-19(12-34-36)9-18(22-6-5-21(32)11-24(22)33)10-23(25)26(37)35-30(7-8-30)29-14-28(15-29,16-29)27(38)39/h1-6,9-12H,7-8,13-16H2,(H,35,37)(H,38,39)
• InChIKey: IBPWGYNCYTYKFZ-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.53
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[5-(2,4-difluorophenyl)-1-[(4-fluorophenyl)methyl]indazole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The IUPAC name of 3-[1-[[5-(2,4-difluorophenyl)-1-[(4-fluorophenyl)methyl]indazole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 176771483) is 3-[1-[[5-(2,4-difluorophenyl)-1-[(4-fluorophenyl)methyl]indazole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid.

What is the SMILES notation for 3-[1-[[5-(2,4-difluorophenyl)-1-[(4-fluorophenyl)methyl]indazole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The canonical SMILES for 3-[1-[[5-(2,4-difluorophenyl)-1-[(4-fluorophenyl)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(-c2ccc(F)cc2F)cc2cnn(Cc3ccc(F)cc3)c12.

What is the InChIKey of 3-[1-[[5-(2,4-difluorophenyl)-1-[(4-fluorophenyl)methyl]indazole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The InChIKey is IBPWGYNCYTYKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N3O3/c31-20-3-1-17(2-4-20)13-36-25-19(12-34-36)9-18(22-6-5-21(32)11-24(22)33)10-23(25)26(37)35-30(7-8-30)29-14-28(15-29,16-29)27(38)39/h1-6,9-12H,7-8,13-16H2,(H,35,37)(H,38,39).

What are the key properties of 3-[1-[[5-(2,4-difluorophenyl)-1-[(4-fluorophenyl)methyl]indazole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid?

3-[1-[[5-(2,4-difluorophenyl)-1-[(4-fluorophenyl)methyl]indazole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 531.53 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[5-(2,4-difluorophenyl)-1-[(4-fluorophenyl)methyl]indazole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 176771483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).