(1S,2S,5R)-3-[2-amino-2-(2-fluorophenyl)acetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C22H21ClFN7O2 — CID 25154654

About (1S,2S,5R)-3-[2-amino-2-(2-fluorophenyl)acetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1S,2S,5R)-3-[2-amino-2-(2-fluorophenyl)acetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 25154654) has the molecular formula C22H21ClFN7O2 and a molecular weight of 469.91 g/mol. Its IUPAC name is (1S,2S,5R)-3-[2-amino-2-(2-fluorophenyl)acetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,5R)-3-[2-amino-2-(2-fluorophenyl)acetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 25154654
• Molecular Formula: C22H21ClFN7O2
• Molecular Weight: 469.91 g/mol
• Exact Mass: 469.14
• IUPAC Name: (1S,2S,5R)-3-[2-amino-2-(2-fluorophenyl)acetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: NC(C(=O)N1C[C@@H]2C[C@@H]2[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1)c1ccccc1F
• InChI: InChI=1S/C22H21ClFN7O2/c23-14-5-6-18(31-11-27-28-29-31)12(7-14)9-26-21(32)20-16-8-13(16)10-30(20)22(33)19(25)15-3-1-2-4-17(15)24/h1-7,11,13,16,19-20H,8-10,25H2,(H,26,32)/t13-,16-,19?,20-/m0/s1
• InChIKey: HWGORPCKLHVCFY-WZKFEGCESA-N
• XLogP: 1.62
• TPSA: 119.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.91
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-3-[2-amino-2-(2-fluorophenyl)acetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1S,2S,5R)-3-[2-amino-2-(2-fluorophenyl)acetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 25154654) is (1S,2S,5R)-3-[2-amino-2-(2-fluorophenyl)acetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1S,2S,5R)-3-[2-amino-2-(2-fluorophenyl)acetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1S,2S,5R)-3-[2-amino-2-(2-fluorophenyl)acetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is NC(C(=O)N1C[C@@H]2C[C@@H]2[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1)c1ccccc1F.

What is the InChIKey of (1S,2S,5R)-3-[2-amino-2-(2-fluorophenyl)acetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is HWGORPCKLHVCFY-WZKFEGCESA-N. The full InChI is InChI=1S/C22H21ClFN7O2/c23-14-5-6-18(31-11-27-28-29-31)12(7-14)9-26-21(32)20-16-8-13(16)10-30(20)22(33)19(25)15-3-1-2-4-17(15)24/h1-7,11,13,16,19-20H,8-10,25H2,(H,26,32)/t13-,16-,19?,20-/m0/s1.

What are the key properties of (1S,2S,5R)-3-[2-amino-2-(2-fluorophenyl)acetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1S,2S,5R)-3-[2-amino-2-(2-fluorophenyl)acetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 469.91 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R)-3-[2-amino-2-(2-fluorophenyl)acetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 25154654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).