2-[[4-chloro-1-[[4-(3,3-difluoropyrrolidin-1-yl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

C27H27ClF2N4O3 — CID 139578519

About 2-[[4-chloro-1-[[4-(3,3-difluoropyrrolidin-1-yl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

2-[[4-chloro-1-[[4-(3,3-difluoropyrrolidin-1-yl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 139578519) has the molecular formula C27H27ClF2N4O3 and a molecular weight of 528.99 g/mol. Its IUPAC name is 2-[[4-chloro-1-[[4-(3,3-difluoropyrrolidin-1-yl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-chloro-1-[[4-(3,3-difluoropyrrolidin-1-yl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
• PubChem CID: 139578519
• Molecular Formula: C27H27ClF2N4O3
• Molecular Weight: 528.99 g/mol
• Exact Mass: 528.17
• IUPAC Name: 2-[[4-chloro-1-[[4-(3,3-difluoropyrrolidin-1-yl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
• SMILES: O=C(NC1CC2(C1)CC(C(=O)O)C2)c1ccc(Cl)c2cnn(Cc3ccc(N4CCC(F)(F)C4)cc3)c12
• InChI: InChI=1S/C27H27ClF2N4O3/c28-22-6-5-20(24(35)32-18-11-26(12-18)9-17(10-26)25(36)37)23-21(22)13-31-34(23)14-16-1-3-19(4-2-16)33-8-7-27(29,30)15-33/h1-6,13,17-18H,7-12,14-15H2,(H,32,35)(H,36,37)
• InChIKey: BDIRKXZKXSAKAP-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.99
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-1-[[4-(3,3-difluoropyrrolidin-1-yl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?

The IUPAC name of 2-[[4-chloro-1-[[4-(3,3-difluoropyrrolidin-1-yl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (CID 139578519) is 2-[[4-chloro-1-[[4-(3,3-difluoropyrrolidin-1-yl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.

What is the SMILES notation for 2-[[4-chloro-1-[[4-(3,3-difluoropyrrolidin-1-yl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?

The canonical SMILES for 2-[[4-chloro-1-[[4-(3,3-difluoropyrrolidin-1-yl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is O=C(NC1CC2(C1)CC(C(=O)O)C2)c1ccc(Cl)c2cnn(Cc3ccc(N4CCC(F)(F)C4)cc3)c12.

What is the InChIKey of 2-[[4-chloro-1-[[4-(3,3-difluoropyrrolidin-1-yl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?

The InChIKey is BDIRKXZKXSAKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF2N4O3/c28-22-6-5-20(24(35)32-18-11-26(12-18)9-17(10-26)25(36)37)23-21(22)13-31-34(23)14-16-1-3-19(4-2-16)33-8-7-27(29,30)15-33/h1-6,13,17-18H,7-12,14-15H2,(H,32,35)(H,36,37).

What are the key properties of 2-[[4-chloro-1-[[4-(3,3-difluoropyrrolidin-1-yl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?

2-[[4-chloro-1-[[4-(3,3-difluoropyrrolidin-1-yl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 528.99 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-chloro-1-[[4-(3,3-difluoropyrrolidin-1-yl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 139578519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).