3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanoic acid

C27H27Cl2FN4O3 — CID 138471222

IUPAC3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanoic acid
SMILESO=C(O)CCc1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(C3CC3)nnn2-c2c(Cl)cccc2Cl)cc1F
InChIInChI=1S/C27H27Cl2FN4O3/c28-20-2-1-3-21(29)27(20)34-23(26(31-32-34)16-4-5-16)14-37-24-12-19-10-17(24)13-33(19)18-8-6-15(22(30)11-18)7-9-25(35)36/h1-3,6,8,11,16-17,19,24H,4-5,7,9-10,12-14H2,(H,35,36)/t17-,19-,24+/m0/s1
InChIKeyRCYDVJQYLARSOL-WVMBUTMQSA-N
MW545.44 g/mol
LogP5.79
Rot. Bonds9

About 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanoic acid

3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanoic acid (PubChem CID 138471222) has the molecular formula C27H27Cl2FN4O3 and a molecular weight of 545.44 g/mol. Its IUPAC name is 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanoic acid
PubChem CID138471222
Molecular FormulaC27H27Cl2FN4O3
Molecular Weight545.44 g/mol
Exact Mass544.14
IUPAC Name3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanoic acid
SMILESO=C(O)CCc1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(C3CC3)nnn2-c2c(Cl)cccc2Cl)cc1F
InChIInChI=1S/C27H27Cl2FN4O3/c28-20-2-1-3-21(29)27(20)34-23(26(31-32-34)16-4-5-16)14-37-24-12-19-10-17(24)13-33(19)18-8-6-15(22(30)11-18)7-9-25(35)36/h1-3,6,8,11,16-17,19,24H,4-5,7,9-10,12-14H2,(H,35,36)/t17-,19-,24+/m0/s1
InChIKeyRCYDVJQYLARSOL-WVMBUTMQSA-N
XLogP5.79
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.44
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanoic acid 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 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanoic acid (CID 138471222) is 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanoic acid is O=C(O)CCc1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(C3CC3)nnn2-c2c(Cl)cccc2Cl)cc1F.
What is the InChIKey of 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanoic acid?
The InChIKey is RCYDVJQYLARSOL-WVMBUTMQSA-N. The full InChI is InChI=1S/C27H27Cl2FN4O3/c28-20-2-1-3-21(29)27(20)34-23(26(31-32-34)16-4-5-16)14-37-24-12-19-10-17(24)13-33(19)18-8-6-15(22(30)11-18)7-9-25(35)36/h1-3,6,8,11,16-17,19,24H,4-5,7,9-10,12-14H2,(H,35,36)/t17-,19-,24+/m0/s1.
What are the key properties of 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanoic acid?
3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanoic acid has a molecular weight of 545.44 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 138471222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).