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-fluoropyridin-2-amine

C25H20ClF2N9O — CID 167421450

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-fluoropyridin-2-amine
SMILESNc1ccc(-c2cnn(C(CC3CC3)c3ccc(-c4c(-n5cnnn5)ccc(Cl)c4F)c[n+]3[O-])c2)c(F)n1
InChIInChI=1S/C25H20ClF2N9O/c26-18-5-7-20(36-13-30-33-34-36)23(24(18)27)15-3-6-19(37(38)12-15)21(9-14-1-2-14)35-11-16(10-31-35)17-4-8-22(29)32-25(17)28/h3-8,10-14,21H,1-2,9H2,(H2,29,32)
InChIKeyQBLULMRFSPWMPT-UHFFFAOYSA-N
MW535.95 g/mol
LogP4.12
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-fluoropyridin-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-fluoropyridin-2-amine (PubChem CID 167421450) has the molecular formula C25H20ClF2N9O and a molecular weight of 535.95 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-fluoropyridin-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-fluoropyridin-2-amine
PubChem CID167421450
Molecular FormulaC25H20ClF2N9O
Molecular Weight535.95 g/mol
Exact Mass535.14
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-fluoropyridin-2-amine
SMILESNc1ccc(-c2cnn(C(CC3CC3)c3ccc(-c4c(-n5cnnn5)ccc(Cl)c4F)c[n+]3[O-])c2)c(F)n1
InChIInChI=1S/C25H20ClF2N9O/c26-18-5-7-20(36-13-30-33-34-36)23(24(18)27)15-3-6-19(37(38)12-15)21(9-14-1-2-14)35-11-16(10-31-35)17-4-8-22(29)32-25(17)28/h3-8,10-14,21H,1-2,9H2,(H2,29,32)
InChIKeyQBLULMRFSPWMPT-UHFFFAOYSA-N
XLogP4.12
TPSA127.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.95
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-fluoropyridin-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-fluoropyridin-2-amine (CID 167421450) 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-fluoropyridin-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-fluoropyridin-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-fluoropyridin-2-amine is Nc1ccc(-c2cnn(C(CC3CC3)c3ccc(-c4c(-n5cnnn5)ccc(Cl)c4F)c[n+]3[O-])c2)c(F)n1.
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-fluoropyridin-2-amine?
The InChIKey is QBLULMRFSPWMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF2N9O/c26-18-5-7-20(36-13-30-33-34-36)23(24(18)27)15-3-6-19(37(38)12-15)21(9-14-1-2-14)35-11-16(10-31-35)17-4-8-22(29)32-25(17)28/h3-8,10-14,21H,1-2,9H2,(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-fluoropyridin-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-fluoropyridin-2-amine has a molecular weight of 535.95 g/mol, XLogP of 4.12, 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-fluoropyridin-2-amine is sourced from PubChem (CID 167421450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).