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

C27H21ClF4N2O4 — CID 134261847

IUPAC4-[[3-(1-bicyclo[1.1.1]pentanyl)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]propanoyl]amino]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(NC(=O)C(CC23CC(C2)C3)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1F
InChIInChI=1S/C27H21ClF4N2O4/c28-19-5-4-17(24(31)32)22(23(19)30)14-1-6-21(34(38)12-14)18(11-27-8-13(9-27)10-27)25(35)33-15-2-3-16(26(36)37)20(29)7-15/h1-7,12-13,18,24H,8-11H2,(H,33,35)(H,36,37)
InChIKeyXSYGTWRAAARAFS-UHFFFAOYSA-N
MW548.92 g/mol
LogP6.47
Rot. Bonds8

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

4-[[3-(1-bicyclo[1.1.1]pentanyl)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]propanoyl]amino]-2-fluorobenzoic acid (PubChem CID 134261847) has the molecular formula C27H21ClF4N2O4 and a molecular weight of 548.92 g/mol. Its IUPAC name is 4-[[3-(1-bicyclo[1.1.1]pentanyl)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]propanoyl]amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[3-(1-bicyclo[1.1.1]pentanyl)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]propanoyl]amino]-2-fluorobenzoic acid
PubChem CID134261847
Molecular FormulaC27H21ClF4N2O4
Molecular Weight548.92 g/mol
Exact Mass548.11
IUPAC Name4-[[3-(1-bicyclo[1.1.1]pentanyl)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]propanoyl]amino]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(NC(=O)C(CC23CC(C2)C3)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1F
InChIInChI=1S/C27H21ClF4N2O4/c28-19-5-4-17(24(31)32)22(23(19)30)14-1-6-21(34(38)12-14)18(11-27-8-13(9-27)10-27)25(35)33-15-2-3-16(26(36)37)20(29)7-15/h1-7,12-13,18,24H,8-11H2,(H,33,35)(H,36,37)
InChIKeyXSYGTWRAAARAFS-UHFFFAOYSA-N
XLogP6.47
TPSA93.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.92
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1-bicyclo[1.1.1]pentanyl)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]propanoyl]amino]-2-fluorobenzoic acid?
The IUPAC name of 4-[[3-(1-bicyclo[1.1.1]pentanyl)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]propanoyl]amino]-2-fluorobenzoic acid (CID 134261847) is 4-[[3-(1-bicyclo[1.1.1]pentanyl)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]propanoyl]amino]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[3-(1-bicyclo[1.1.1]pentanyl)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]propanoyl]amino]-2-fluorobenzoic acid?
The canonical SMILES for 4-[[3-(1-bicyclo[1.1.1]pentanyl)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]propanoyl]amino]-2-fluorobenzoic acid is O=C(O)c1ccc(NC(=O)C(CC23CC(C2)C3)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1F.
What is the InChIKey of 4-[[3-(1-bicyclo[1.1.1]pentanyl)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]propanoyl]amino]-2-fluorobenzoic acid?
The InChIKey is XSYGTWRAAARAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF4N2O4/c28-19-5-4-17(24(31)32)22(23(19)30)14-1-6-21(34(38)12-14)18(11-27-8-13(9-27)10-27)25(35)33-15-2-3-16(26(36)37)20(29)7-15/h1-7,12-13,18,24H,8-11H2,(H,33,35)(H,36,37).
What are the key properties of 4-[[3-(1-bicyclo[1.1.1]pentanyl)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]propanoyl]amino]-2-fluorobenzoic acid?
4-[[3-(1-bicyclo[1.1.1]pentanyl)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]propanoyl]amino]-2-fluorobenzoic acid has a molecular weight of 548.92 g/mol, XLogP of 6.47, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1-bicyclo[1.1.1]pentanyl)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]propanoyl]amino]-2-fluorobenzoic acid is sourced from PubChem (CID 134261847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).