4-[[2-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid

C27H22ClF2N5O4 — CID 118548584

About 4-[[2-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid

4-[[2-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid (PubChem CID 118548584) has the molecular formula C27H22ClF2N5O4 and a molecular weight of 553.95 g/mol. Its IUPAC name is 4-[[2-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
• PubChem CID: 118548584
• Molecular Formula: C27H22ClF2N5O4
• Molecular Weight: 553.95 g/mol
• Exact Mass: 553.13
• IUPAC Name: 4-[[2-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
• SMILES: O=C(O)c1ccc(NC(=O)C(CC2CC2)c2ccc(-c3cc(Cl)ccc3-n3cc(C(F)F)nn3)c[n+]2[O-])cc1
• InChI: InChI=1S/C27H22ClF2N5O4/c28-18-6-10-23(34-14-22(25(29)30)32-33-34)20(12-18)17-5-9-24(35(39)13-17)21(11-15-1-2-15)26(36)31-19-7-3-16(4-8-19)27(37)38/h3-10,12-15,21,25H,1-2,11H2,(H,31,36)(H,37,38)
• InChIKey: YXHAGUGRTPADHH-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 124.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.95
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid?

The IUPAC name of 4-[[2-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid (CID 118548584) is 4-[[2-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid.

What is the SMILES notation for 4-[[2-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid?

The canonical SMILES for 4-[[2-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)C(CC2CC2)c2ccc(-c3cc(Cl)ccc3-n3cc(C(F)F)nn3)c[n+]2[O-])cc1.

What is the InChIKey of 4-[[2-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid?

The InChIKey is YXHAGUGRTPADHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF2N5O4/c28-18-6-10-23(34-14-22(25(29)30)32-33-34)20(12-18)17-5-9-24(35(39)13-17)21(11-15-1-2-15)26(36)31-19-7-3-16(4-8-19)27(37)38/h3-10,12-15,21,25H,1-2,11H2,(H,31,36)(H,37,38).

What are the key properties of 4-[[2-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid?

4-[[2-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid has a molecular weight of 553.95 g/mol, XLogP of 5.38, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 118548584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).