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

C22H21ClFN7O2 — CID 25154653

IUPAC(1S,3S,5S)-2-[2-amino-2-(2-fluorophenyl)acetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESNC(C(=O)N1[C@H](C(=O)NCc2cc(Cl)ccc2-n2cnnn2)C[C@@H]2C[C@@H]21)c1ccccc1F
InChIInChI=1S/C22H21ClFN7O2/c23-14-5-6-17(30-11-27-28-29-30)13(7-14)10-26-21(32)19-9-12-8-18(12)31(19)22(33)20(25)15-3-1-2-4-16(15)24/h1-7,11-12,18-20H,8-10,25H2,(H,26,32)/t12-,18-,19-,20?/m0/s1
InChIKeyBVVIOGMQURYLFU-KJRYIJKLSA-N
MW469.91 g/mol
LogP1.76
Rot. Bonds6

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

(1S,3S,5S)-2-[2-amino-2-(2-fluorophenyl)acetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 25154653) has the molecular formula C22H21ClFN7O2 and a molecular weight of 469.91 g/mol. Its IUPAC name is (1S,3S,5S)-2-[2-amino-2-(2-fluorophenyl)acetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1S,3S,5S)-2-[2-amino-2-(2-fluorophenyl)acetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID25154653
Molecular FormulaC22H21ClFN7O2
Molecular Weight469.91 g/mol
Exact Mass469.14
IUPAC Name(1S,3S,5S)-2-[2-amino-2-(2-fluorophenyl)acetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESNC(C(=O)N1[C@H](C(=O)NCc2cc(Cl)ccc2-n2cnnn2)C[C@@H]2C[C@@H]21)c1ccccc1F
InChIInChI=1S/C22H21ClFN7O2/c23-14-5-6-17(30-11-27-28-29-30)13(7-14)10-26-21(32)19-9-12-8-18(12)31(19)22(33)20(25)15-3-1-2-4-16(15)24/h1-7,11-12,18-20H,8-10,25H2,(H,26,32)/t12-,18-,19-,20?/m0/s1
InChIKeyBVVIOGMQURYLFU-KJRYIJKLSA-N
XLogP1.76
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.91
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-[2-amino-2-(2-fluorophenyl)acetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1S,3S,5S)-2-[2-amino-2-(2-fluorophenyl)acetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 25154653) is (1S,3S,5S)-2-[2-amino-2-(2-fluorophenyl)acetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1S,3S,5S)-2-[2-amino-2-(2-fluorophenyl)acetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1S,3S,5S)-2-[2-amino-2-(2-fluorophenyl)acetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is NC(C(=O)N1[C@H](C(=O)NCc2cc(Cl)ccc2-n2cnnn2)C[C@@H]2C[C@@H]21)c1ccccc1F.
What is the InChIKey of (1S,3S,5S)-2-[2-amino-2-(2-fluorophenyl)acetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is BVVIOGMQURYLFU-KJRYIJKLSA-N. The full InChI is InChI=1S/C22H21ClFN7O2/c23-14-5-6-17(30-11-27-28-29-30)13(7-14)10-26-21(32)19-9-12-8-18(12)31(19)22(33)20(25)15-3-1-2-4-16(15)24/h1-7,11-12,18-20H,8-10,25H2,(H,26,32)/t12-,18-,19-,20?/m0/s1.
What are the key properties of (1S,3S,5S)-2-[2-amino-2-(2-fluorophenyl)acetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1S,3S,5S)-2-[2-amino-2-(2-fluorophenyl)acetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 469.91 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-2-[2-amino-2-(2-fluorophenyl)acetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 25154653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).