4-[[(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]propanoyl]amino]benzoic acid

C27H22ClF3N2O5 — CID 134262153

IUPAC4-[[(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]propanoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@H](CC23CC(C2)C3)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1
InChIInChI=1S/C27H22ClF3N2O5/c28-19-6-8-21(38-26(30)31)22(23(19)29)16-3-7-20(33(37)13-16)18(12-27-9-14(10-27)11-27)24(34)32-17-4-1-15(2-5-17)25(35)36/h1-8,13-14,18,26H,9-12H2,(H,32,34)(H,35,36)/t14?,18-,27?/m1/s1
InChIKeyMYUCKYTVMPEQIE-FXVQNQHISA-N
MW546.93 g/mol
LogP5.99
Rot. Bonds9

About 4-[[(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]propanoyl]amino]benzoic acid

4-[[(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]propanoyl]amino]benzoic acid (PubChem CID 134262153) has the molecular formula C27H22ClF3N2O5 and a molecular weight of 546.93 g/mol. Its IUPAC name is 4-[[(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]propanoyl]amino]benzoic acid
PubChem CID134262153
Molecular FormulaC27H22ClF3N2O5
Molecular Weight546.93 g/mol
Exact Mass546.12
IUPAC Name4-[[(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]propanoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@H](CC23CC(C2)C3)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1
InChIInChI=1S/C27H22ClF3N2O5/c28-19-6-8-21(38-26(30)31)22(23(19)29)16-3-7-20(33(37)13-16)18(12-27-9-14(10-27)11-27)24(34)32-17-4-1-15(2-5-17)25(35)36/h1-8,13-14,18,26H,9-12H2,(H,32,34)(H,35,36)/t14?,18-,27?/m1/s1
InChIKeyMYUCKYTVMPEQIE-FXVQNQHISA-N
XLogP5.99
TPSA102.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.93
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[[(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]propanoyl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]propanoyl]amino]benzoic acid?
The IUPAC name of 4-[[(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]propanoyl]amino]benzoic acid (CID 134262153) is 4-[[(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]propanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]propanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]propanoyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)[C@H](CC23CC(C2)C3)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1.
What is the InChIKey of 4-[[(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]propanoyl]amino]benzoic acid?
The InChIKey is MYUCKYTVMPEQIE-FXVQNQHISA-N. The full InChI is InChI=1S/C27H22ClF3N2O5/c28-19-6-8-21(38-26(30)31)22(23(19)29)16-3-7-20(33(37)13-16)18(12-27-9-14(10-27)11-27)24(34)32-17-4-1-15(2-5-17)25(35)36/h1-8,13-14,18,26H,9-12H2,(H,32,34)(H,35,36)/t14?,18-,27?/m1/s1.
What are the key properties of 4-[[(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]propanoyl]amino]benzoic acid?
4-[[(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]propanoyl]amino]benzoic acid has a molecular weight of 546.93 g/mol, XLogP of 5.99, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]propanoyl]amino]benzoic acid is sourced from PubChem (CID 134262153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).