2-[[1-[[4-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]methyl]-4-chloroindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

C28H28ClFN4O3 — CID 139578647

About 2-[[1-[[4-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]methyl]-4-chloroindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

2-[[1-[[4-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]methyl]-4-chloroindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 139578647) has the molecular formula C28H28ClFN4O3 and a molecular weight of 523.01 g/mol. Its IUPAC name is 2-[[1-[[4-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]methyl]-4-chloroindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[1-[[4-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]methyl]-4-chloroindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
• PubChem CID: 139578647
• Molecular Formula: C28H28ClFN4O3
• Molecular Weight: 523.01 g/mol
• Exact Mass: 522.18
• IUPAC Name: 2-[[1-[[4-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]methyl]-4-chloroindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
• SMILES: O=C(NC1CC2(C1)CC(C(=O)O)C2)c1ccc(Cl)c2cnn(Cc3ccc(N4C[C@H]5C[C@H]5C4)c(F)c3)c12
• InChI: InChI=1S/C28H28ClFN4O3/c29-22-3-2-20(26(35)32-19-9-28(10-19)7-18(8-28)27(36)37)25-21(22)11-31-34(25)12-15-1-4-24(23(30)5-15)33-13-16-6-17(16)14-33/h1-5,11,16-19H,6-10,12-14H2,(H,32,35)(H,36,37)/t16-,17+,18?,19?,28?
• InChIKey: XFCBQSCDMSXZBA-CMYSRXKISA-N
• XLogP: 4.71
• 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	523.01
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[4-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]methyl]-4-chloroindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?

The IUPAC name of 2-[[1-[[4-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]methyl]-4-chloroindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (CID 139578647) is 2-[[1-[[4-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]methyl]-4-chloroindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.

What is the SMILES notation for 2-[[1-[[4-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]methyl]-4-chloroindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?

The canonical SMILES for 2-[[1-[[4-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]methyl]-4-chloroindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is O=C(NC1CC2(C1)CC(C(=O)O)C2)c1ccc(Cl)c2cnn(Cc3ccc(N4C[C@H]5C[C@H]5C4)c(F)c3)c12.

What is the InChIKey of 2-[[1-[[4-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]methyl]-4-chloroindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?

The InChIKey is XFCBQSCDMSXZBA-CMYSRXKISA-N. The full InChI is InChI=1S/C28H28ClFN4O3/c29-22-3-2-20(26(35)32-19-9-28(10-19)7-18(8-28)27(36)37)25-21(22)11-31-34(25)12-15-1-4-24(23(30)5-15)33-13-16-6-17(16)14-33/h1-5,11,16-19H,6-10,12-14H2,(H,32,35)(H,36,37)/t16-,17+,18?,19?,28?.

What are the key properties of 2-[[1-[[4-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]methyl]-4-chloroindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?

2-[[1-[[4-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]methyl]-4-chloroindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 523.01 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[[4-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]methyl]-4-chloroindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 139578647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).