5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-6-methylpyridin-2-amine

C26H23ClFN9O — CID 167423055

IUPAC5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-6-methylpyridin-2-amine
SMILESCc1nc(N)ccc1-c1cnn(C(CC2CC2)c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])c1
InChIInChI=1S/C26H23ClFN9O/c1-15-19(5-9-24(29)32-15)18-11-31-35(12-18)23(10-16-2-3-16)21-7-4-17(13-37(21)38)25-22(36-14-30-33-34-36)8-6-20(27)26(25)28/h4-9,11-14,16,23H,2-3,10H2,1H3,(H2,29,32)
InChIKeyLGWUJLNQWXJMJR-UHFFFAOYSA-N
MW531.98 g/mol
LogP4.29
Rot. Bonds7

About 5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-6-methylpyridin-2-amine

5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-6-methylpyridin-2-amine (PubChem CID 167423055) has the molecular formula C26H23ClFN9O and a molecular weight of 531.98 g/mol. Its IUPAC name is 5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-6-methylpyridin-2-amine.

Molecular Properties

Compound Name5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-6-methylpyridin-2-amine
PubChem CID167423055
Molecular FormulaC26H23ClFN9O
Molecular Weight531.98 g/mol
Exact Mass531.17
IUPAC Name5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-6-methylpyridin-2-amine
SMILESCc1nc(N)ccc1-c1cnn(C(CC2CC2)c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])c1
InChIInChI=1S/C26H23ClFN9O/c1-15-19(5-9-24(29)32-15)18-11-31-35(12-18)23(10-16-2-3-16)21-7-4-17(13-37(21)38)25-22(36-14-30-33-34-36)8-6-20(27)26(25)28/h4-9,11-14,16,23H,2-3,10H2,1H3,(H2,29,32)
InChIKeyLGWUJLNQWXJMJR-UHFFFAOYSA-N
XLogP4.29
TPSA127.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.98
LogP ≤ 54.29
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 5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-6-methylpyridin-2-amine?
The IUPAC name of 5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-6-methylpyridin-2-amine (CID 167423055) is 5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-6-methylpyridin-2-amine.
What is the SMILES notation for 5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-6-methylpyridin-2-amine?
The canonical SMILES for 5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-6-methylpyridin-2-amine is Cc1nc(N)ccc1-c1cnn(C(CC2CC2)c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])c1.
What is the InChIKey of 5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-6-methylpyridin-2-amine?
The InChIKey is LGWUJLNQWXJMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN9O/c1-15-19(5-9-24(29)32-15)18-11-31-35(12-18)23(10-16-2-3-16)21-7-4-17(13-37(21)38)25-22(36-14-30-33-34-36)8-6-20(27)26(25)28/h4-9,11-14,16,23H,2-3,10H2,1H3,(H2,29,32).
What are the key properties of 5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-6-methylpyridin-2-amine?
5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-6-methylpyridin-2-amine has a molecular weight of 531.98 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-6-methylpyridin-2-amine is sourced from PubChem (CID 167423055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).