2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethanamine

C23H16ClF4N9O — CID 167422153

IUPAC2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethanamine
SMILESNCC(c1ccc(-c2c(-n3cnnn3)ccc(Cl)c2F)c[n+]1[O-])n1cc(-c2ccnc(C(F)(F)F)c2)cn1
InChIInChI=1S/C23H16ClF4N9O/c24-16-2-4-18(36-12-31-33-34-36)21(22(16)25)14-1-3-17(37(38)11-14)19(8-29)35-10-15(9-32-35)13-5-6-30-20(7-13)23(26,27)28/h1-7,9-12,19H,8,29H2
InChIKeyHTVSZZXSCNREDX-UHFFFAOYSA-N
MW545.89 g/mol
LogP3.58
Rot. Bonds6

About 2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethanamine

2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethanamine (PubChem CID 167422153) has the molecular formula C23H16ClF4N9O and a molecular weight of 545.89 g/mol. Its IUPAC name is 2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethanamine.

Molecular Properties

Compound Name2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethanamine
PubChem CID167422153
Molecular FormulaC23H16ClF4N9O
Molecular Weight545.89 g/mol
Exact Mass545.11
IUPAC Name2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethanamine
SMILESNCC(c1ccc(-c2c(-n3cnnn3)ccc(Cl)c2F)c[n+]1[O-])n1cc(-c2ccnc(C(F)(F)F)c2)cn1
InChIInChI=1S/C23H16ClF4N9O/c24-16-2-4-18(36-12-31-33-34-36)21(22(16)25)14-1-3-17(37(38)11-14)19(8-29)35-10-15(9-32-35)13-5-6-30-20(7-13)23(26,27)28/h1-7,9-12,19H,8,29H2
InChIKeyHTVSZZXSCNREDX-UHFFFAOYSA-N
XLogP3.58
TPSA127.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.89
LogP ≤ 53.58
H-Bond Donors ≤ 51
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 2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethanamine?
The IUPAC name of 2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethanamine (CID 167422153) is 2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethanamine.
What is the SMILES notation for 2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethanamine?
The canonical SMILES for 2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethanamine is NCC(c1ccc(-c2c(-n3cnnn3)ccc(Cl)c2F)c[n+]1[O-])n1cc(-c2ccnc(C(F)(F)F)c2)cn1.
What is the InChIKey of 2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethanamine?
The InChIKey is HTVSZZXSCNREDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF4N9O/c24-16-2-4-18(36-12-31-33-34-36)21(22(16)25)14-1-3-17(37(38)11-14)19(8-29)35-10-15(9-32-35)13-5-6-30-20(7-13)23(26,27)28/h1-7,9-12,19H,8,29H2.
What are the key properties of 2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethanamine?
2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethanamine has a molecular weight of 545.89 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethanamine is sourced from PubChem (CID 167422153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).