2-[4-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]acetamide

C28H24F2N4O2 — CID 135339422

IUPAC2-[4-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]acetamide
SMILESN#Cc1ccc(-c2cc(C(=O)N3[C@@H]4CC[C@H]3[C@@H](N)C4)ccc2-c2ccc(CC(N)=O)cc2F)cc1F
InChIInChI=1S/C28H24F2N4O2/c29-23-12-16(2-3-18(23)14-31)22-11-17(28(36)34-19-5-8-26(34)25(32)13-19)4-7-20(22)21-6-1-15(9-24(21)30)10-27(33)35/h1-4,6-7,9,11-12,19,25-26H,5,8,10,13,32H2,(H2,33,35)/t19-,25+,26+/m1/s1
InChIKeySSIHWKHXCWBWLT-PBXQCXKZSA-N
MW486.52 g/mol
LogP3.90
Rot. Bonds5

About 2-[4-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]acetamide

2-[4-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]acetamide (PubChem CID 135339422) has the molecular formula C28H24F2N4O2 and a molecular weight of 486.52 g/mol. Its IUPAC name is 2-[4-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]acetamide.

Molecular Properties

Compound Name2-[4-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]acetamide
PubChem CID135339422
Molecular FormulaC28H24F2N4O2
Molecular Weight486.52 g/mol
Exact Mass486.19
IUPAC Name2-[4-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]acetamide
SMILESN#Cc1ccc(-c2cc(C(=O)N3[C@@H]4CC[C@H]3[C@@H](N)C4)ccc2-c2ccc(CC(N)=O)cc2F)cc1F
InChIInChI=1S/C28H24F2N4O2/c29-23-12-16(2-3-18(23)14-31)22-11-17(28(36)34-19-5-8-26(34)25(32)13-19)4-7-20(22)21-6-1-15(9-24(21)30)10-27(33)35/h1-4,6-7,9,11-12,19,25-26H,5,8,10,13,32H2,(H2,33,35)/t19-,25+,26+/m1/s1
InChIKeySSIHWKHXCWBWLT-PBXQCXKZSA-N
XLogP3.90
TPSA113.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]acetamide 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 2-[4-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]acetamide?
The IUPAC name of 2-[4-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]acetamide (CID 135339422) is 2-[4-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]acetamide.
What is the SMILES notation for 2-[4-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]acetamide?
The canonical SMILES for 2-[4-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]acetamide is N#Cc1ccc(-c2cc(C(=O)N3[C@@H]4CC[C@H]3[C@@H](N)C4)ccc2-c2ccc(CC(N)=O)cc2F)cc1F.
What is the InChIKey of 2-[4-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]acetamide?
The InChIKey is SSIHWKHXCWBWLT-PBXQCXKZSA-N. The full InChI is InChI=1S/C28H24F2N4O2/c29-23-12-16(2-3-18(23)14-31)22-11-17(28(36)34-19-5-8-26(34)25(32)13-19)4-7-20(22)21-6-1-15(9-24(21)30)10-27(33)35/h1-4,6-7,9,11-12,19,25-26H,5,8,10,13,32H2,(H2,33,35)/t19-,25+,26+/m1/s1.
What are the key properties of 2-[4-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]acetamide?
2-[4-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]acetamide has a molecular weight of 486.52 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]acetamide is sourced from PubChem (CID 135339422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).