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

C28H23F2N3O3 — CID 155883765

IUPAC2-[4-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]acetic acid
SMILESN#Cc1ccc(-c2cc(C(=O)N3[C@@H]4CC[C@H]3[C@@H](N)C4)ccc2-c2ccc(CC(=O)O)cc2F)cc1F
InChIInChI=1S/C28H23F2N3O3/c29-23-12-16(2-3-18(23)14-31)22-11-17(28(36)33-19-5-8-26(33)25(32)13-19)4-7-20(22)21-6-1-15(9-24(21)30)10-27(34)35/h1-4,6-7,9,11-12,19,25-26H,5,8,10,13,32H2,(H,34,35)/t19-,25+,26+/m1/s1
InChIKeyHXTAGDNAXKBXCY-PBXQCXKZSA-N
MW487.51 g/mol
LogP4.50
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]acetic acid

2-[4-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]acetic acid (PubChem CID 155883765) has the molecular formula C28H23F2N3O3 and a molecular weight of 487.51 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]acetic acid.

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]acetic acid
PubChem CID155883765
Molecular FormulaC28H23F2N3O3
Molecular Weight487.51 g/mol
Exact Mass487.17
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]acetic acid
SMILESN#Cc1ccc(-c2cc(C(=O)N3[C@@H]4CC[C@H]3[C@@H](N)C4)ccc2-c2ccc(CC(=O)O)cc2F)cc1F
InChIInChI=1S/C28H23F2N3O3/c29-23-12-16(2-3-18(23)14-31)22-11-17(28(36)33-19-5-8-26(33)25(32)13-19)4-7-20(22)21-6-1-15(9-24(21)30)10-27(34)35/h1-4,6-7,9,11-12,19,25-26H,5,8,10,13,32H2,(H,34,35)/t19-,25+,26+/m1/s1
InChIKeyHXTAGDNAXKBXCY-PBXQCXKZSA-N
XLogP4.50
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 54.50
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]acetic acid with MolForge

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Related Compounds

US10723742, Example 143
CID 135339349
US10723742, Example 28
CID 135339419
US10723742, Example 22
CID 135339512
US10723742, Example 166
CID 135339830
US10723742, Example 226
CID 155883766
US11510915, Example 155
CID 166594674
US10723742, Example 37
CID 135339350
US10723742, Example 82
CID 135339357
US10723742, Example 85
CID 135339404
US10723742, Example 234
CID 135339412
US10723742, Example 233
CID 135339422
US10723742, Example 182
CID 135339449

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]acetic acid?
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]acetic acid (CID 155883765) 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]acetic acid.
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]acetic acid?
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]acetic acid is N#Cc1ccc(-c2cc(C(=O)N3[C@@H]4CC[C@H]3[C@@H](N)C4)ccc2-c2ccc(CC(=O)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]acetic acid?
The InChIKey is HXTAGDNAXKBXCY-PBXQCXKZSA-N. The full InChI is InChI=1S/C28H23F2N3O3/c29-23-12-16(2-3-18(23)14-31)22-11-17(28(36)33-19-5-8-26(33)25(32)13-19)4-7-20(22)21-6-1-15(9-24(21)30)10-27(34)35/h1-4,6-7,9,11-12,19,25-26H,5,8,10,13,32H2,(H,34,35)/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]acetic acid?
2-[4-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-3-fluorophenyl]acetic acid has a molecular weight of 487.51 g/mol, XLogP of 4.50, 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]acetic acid is sourced from PubChem (CID 155883765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).