4-[3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]-2-fluorobenzoic acid

C26H21ClFN5O4 — CID 149186914

IUPAC4-[3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(CC(=O)C(CC2CC2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])cc1F
InChIInChI=1S/C26H21ClFN5O4/c27-18-5-8-23(32-14-29-30-31-32)20(12-18)17-4-7-24(33(37)13-17)21(9-15-1-2-15)25(34)11-16-3-6-19(26(35)36)22(28)10-16/h3-8,10,12-15,21H,1-2,9,11H2,(H,35,36)
InChIKeyXCAXIBGULBWDNW-UHFFFAOYSA-N
MW521.94 g/mol
LogP4.15
Rot. Bonds9

About 4-[3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]-2-fluorobenzoic acid

4-[3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]-2-fluorobenzoic acid (PubChem CID 149186914) has the molecular formula C26H21ClFN5O4 and a molecular weight of 521.94 g/mol. Its IUPAC name is 4-[3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]-2-fluorobenzoic acid
PubChem CID149186914
Molecular FormulaC26H21ClFN5O4
Molecular Weight521.94 g/mol
Exact Mass521.13
IUPAC Name4-[3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(CC(=O)C(CC2CC2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])cc1F
InChIInChI=1S/C26H21ClFN5O4/c27-18-5-8-23(32-14-29-30-31-32)20(12-18)17-4-7-24(33(37)13-17)21(9-15-1-2-15)25(34)11-16-3-6-19(26(35)36)22(28)10-16/h3-8,10,12-15,21H,1-2,9,11H2,(H,35,36)
InChIKeyXCAXIBGULBWDNW-UHFFFAOYSA-N
XLogP4.15
TPSA124.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.94
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]-2-fluorobenzoic acid (CID 149186914) is 4-[3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]-2-fluorobenzoic acid is O=C(O)c1ccc(CC(=O)C(CC2CC2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])cc1F.
What is the InChIKey of 4-[3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]-2-fluorobenzoic acid?
The InChIKey is XCAXIBGULBWDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN5O4/c27-18-5-8-23(32-14-29-30-31-32)20(12-18)17-4-7-24(33(37)13-17)21(9-15-1-2-15)25(34)11-16-3-6-19(26(35)36)22(28)10-16/h3-8,10,12-15,21H,1-2,9,11H2,(H,35,36).
What are the key properties of 4-[3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]-2-fluorobenzoic acid?
4-[3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]-2-fluorobenzoic acid has a molecular weight of 521.94 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]-2-fluorobenzoic acid is sourced from PubChem (CID 149186914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).