methyl N-[4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]triazol-4-yl]phenyl]carbamate

C27H23ClFN9O3 — CID 165376956

IUPACmethyl N-[4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]triazol-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cn(C(CC3CC3)c3ccc(-c4c(-n5cnnn5)ccc(Cl)c4F)c[n+]3[O-])nn2)cc1
InChIInChI=1S/C27H23ClFN9O3/c1-41-27(39)31-19-7-4-17(5-8-19)21-14-36(34-32-21)24(12-16-2-3-16)22-10-6-18(13-38(22)40)25-23(37-15-30-33-35-37)11-9-20(28)26(25)29/h4-11,13-16,24H,2-3,12H2,1H3,(H,31,39)
InChIKeyJXMWFHRYJSHZRO-UHFFFAOYSA-N
MW575.99 g/mol
LogP4.58
Rot. Bonds8

About methyl N-[4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]triazol-4-yl]phenyl]carbamate

methyl N-[4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]triazol-4-yl]phenyl]carbamate (PubChem CID 165376956) has the molecular formula C27H23ClFN9O3 and a molecular weight of 575.99 g/mol. Its IUPAC name is methyl N-[4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]triazol-4-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]triazol-4-yl]phenyl]carbamate
PubChem CID165376956
Molecular FormulaC27H23ClFN9O3
Molecular Weight575.99 g/mol
Exact Mass575.16
IUPAC Namemethyl N-[4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]triazol-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cn(C(CC3CC3)c3ccc(-c4c(-n5cnnn5)ccc(Cl)c4F)c[n+]3[O-])nn2)cc1
InChIInChI=1S/C27H23ClFN9O3/c1-41-27(39)31-19-7-4-17(5-8-19)21-14-36(34-32-21)24(12-16-2-3-16)22-10-6-18(13-38(22)40)25-23(37-15-30-33-35-37)11-9-20(28)26(25)29/h4-11,13-16,24H,2-3,12H2,1H3,(H,31,39)
InChIKeyJXMWFHRYJSHZRO-UHFFFAOYSA-N
XLogP4.58
TPSA139.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.99
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl N-[4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]triazol-4-yl]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]triazol-4-yl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]triazol-4-yl]phenyl]carbamate (CID 165376956) is methyl N-[4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]triazol-4-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]triazol-4-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]triazol-4-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cn(C(CC3CC3)c3ccc(-c4c(-n5cnnn5)ccc(Cl)c4F)c[n+]3[O-])nn2)cc1.
What is the InChIKey of methyl N-[4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]triazol-4-yl]phenyl]carbamate?
The InChIKey is JXMWFHRYJSHZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN9O3/c1-41-27(39)31-19-7-4-17(5-8-19)21-14-36(34-32-21)24(12-16-2-3-16)22-10-6-18(13-38(22)40)25-23(37-15-30-33-35-37)11-9-20(28)26(25)29/h4-11,13-16,24H,2-3,12H2,1H3,(H,31,39).
What are the key properties of methyl N-[4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]triazol-4-yl]phenyl]carbamate?
methyl N-[4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]triazol-4-yl]phenyl]carbamate has a molecular weight of 575.99 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]triazol-4-yl]phenyl]carbamate is sourced from PubChem (CID 165376956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).