(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C30H24ClFN6O3 — CID 126618596

About (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 126618596) has the molecular formula C30H24ClFN6O3 and a molecular weight of 571.01 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 126618596
• Molecular Formula: C30H24ClFN6O3
• Molecular Weight: 571.01 g/mol
• Exact Mass: 570.16
• IUPAC Name: (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(-c3ccc4[nH]cnc4c3Cl)c2F)c2ccccc12
• InChI: InChI=1S/C30H24ClFN6O3/c1-15(39)28-19-5-2-3-8-22(19)37(36-28)13-25(40)38-23-11-16(23)12-24(38)30(41)35-20-7-4-6-18(27(20)32)17-9-10-21-29(26(17)31)34-14-33-21/h2-10,14,16,23-24H,11-13H2,1H3,(H,33,34)(H,35,41)/t16-,23-,24+/m1/s1
• InChIKey: STGULWSULLQPAP-VILGCMSXSA-N
• XLogP: 5.20
• TPSA: 112.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.01
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 126618596) is (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(-c3ccc4[nH]cnc4c3Cl)c2F)c2ccccc12.

What is the InChIKey of (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is STGULWSULLQPAP-VILGCMSXSA-N. The full InChI is InChI=1S/C30H24ClFN6O3/c1-15(39)28-19-5-2-3-8-22(19)37(36-28)13-25(40)38-23-11-16(23)12-24(38)30(41)35-20-7-4-6-18(27(20)32)17-9-10-21-29(26(17)31)34-14-33-21/h2-10,14,16,23-24H,11-13H2,1H3,(H,33,34)(H,35,41)/t16-,23-,24+/m1/s1.

What are the key properties of (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 571.01 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 126618596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).