5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-2-(4-fluorophenyl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium

C27H19Cl2F2N9O — CID 167422082

IUPAC5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-2-(4-fluorophenyl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium
SMILESCn1nncc1-c1cnn([C@H](Cc2ccc(F)cc2)c2ccc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)c[n+]2[O-])c1
InChIInChI=1S/C27H19Cl2F2N9O/c1-37-24(12-32-35-37)18-11-33-38(13-18)23(10-16-2-5-19(30)6-3-16)21-8-4-17(14-40(21)41)26-22(9-7-20(28)27(26)31)39-15-25(29)34-36-39/h2-9,11-15,23H,10H2,1H3/t23-/m1/s1
InChIKeyZJPGXEVSIVSVKO-HSZRJFAPSA-N
MW594.41 g/mol
LogP4.98
Rot. Bonds7

About 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-2-(4-fluorophenyl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium

5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-2-(4-fluorophenyl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium (PubChem CID 167422082) has the molecular formula C27H19Cl2F2N9O and a molecular weight of 594.41 g/mol. Its IUPAC name is 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-2-(4-fluorophenyl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-2-(4-fluorophenyl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium
PubChem CID167422082
Molecular FormulaC27H19Cl2F2N9O
Molecular Weight594.41 g/mol
Exact Mass593.11
IUPAC Name5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-2-(4-fluorophenyl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium
SMILESCn1nncc1-c1cnn([C@H](Cc2ccc(F)cc2)c2ccc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)c[n+]2[O-])c1
InChIInChI=1S/C27H19Cl2F2N9O/c1-37-24(12-32-35-37)18-11-33-38(13-18)23(10-16-2-5-19(30)6-3-16)21-8-4-17(14-40(21)41)26-22(9-7-20(28)27(26)31)39-15-25(29)34-36-39/h2-9,11-15,23H,10H2,1H3/t23-/m1/s1
InChIKeyZJPGXEVSIVSVKO-HSZRJFAPSA-N
XLogP4.98
TPSA106.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.41
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-2-(4-fluorophenyl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium?
The IUPAC name of 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-2-(4-fluorophenyl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium (CID 167422082) is 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-2-(4-fluorophenyl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium.
What is the SMILES notation for 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-2-(4-fluorophenyl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium?
The canonical SMILES for 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-2-(4-fluorophenyl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium is Cn1nncc1-c1cnn([C@H](Cc2ccc(F)cc2)c2ccc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)c[n+]2[O-])c1.
What is the InChIKey of 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-2-(4-fluorophenyl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium?
The InChIKey is ZJPGXEVSIVSVKO-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H19Cl2F2N9O/c1-37-24(12-32-35-37)18-11-33-38(13-18)23(10-16-2-5-19(30)6-3-16)21-8-4-17(14-40(21)41)26-22(9-7-20(28)27(26)31)39-15-25(29)34-36-39/h2-9,11-15,23H,10H2,1H3/t23-/m1/s1.
What are the key properties of 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-2-(4-fluorophenyl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium?
5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-2-(4-fluorophenyl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium has a molecular weight of 594.41 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-2-(4-fluorophenyl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 167422082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).