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

C35H34ClFN8O3 — CID 167421821

IUPACmethyl N-[4-[1-[2-(1-adamantyl)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]ethyl]pyrazol-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cnn(C(CC34CC5CC(CC(C5)C3)C4)c3ccc(-c4c(-n5cnnn5)ccc(Cl)c4F)c[n+]3[O-])c2)cc1
InChIInChI=1S/C35H34ClFN8O3/c1-48-34(46)40-27-5-2-24(3-6-27)26-17-39-43(18-26)31(16-35-13-21-10-22(14-35)12-23(11-21)15-35)29-8-4-25(19-45(29)47)32-30(44-20-38-41-42-44)9-7-28(36)33(32)37/h2-9,17-23,31H,10-16H2,1H3,(H,40,46)
InChIKeyGRIJISPFEDFIEX-UHFFFAOYSA-N
MW669.16 g/mol
LogP6.99
Rot. Bonds8

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

methyl N-[4-[1-[2-(1-adamantyl)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]ethyl]pyrazol-4-yl]phenyl]carbamate (PubChem CID 167421821) has the molecular formula C35H34ClFN8O3 and a molecular weight of 669.16 g/mol. Its IUPAC name is methyl N-[4-[1-[2-(1-adamantyl)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]ethyl]pyrazol-4-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[1-[2-(1-adamantyl)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]ethyl]pyrazol-4-yl]phenyl]carbamate
PubChem CID167421821
Molecular FormulaC35H34ClFN8O3
Molecular Weight669.16 g/mol
Exact Mass668.24
IUPAC Namemethyl N-[4-[1-[2-(1-adamantyl)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]ethyl]pyrazol-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cnn(C(CC34CC5CC(CC(C5)C3)C4)c3ccc(-c4c(-n5cnnn5)ccc(Cl)c4F)c[n+]3[O-])c2)cc1
InChIInChI=1S/C35H34ClFN8O3/c1-48-34(46)40-27-5-2-24(3-6-27)26-17-39-43(18-26)31(16-35-13-21-10-22(14-35)12-23(11-21)15-35)29-8-4-25(19-45(29)47)32-30(44-20-38-41-42-44)9-7-28(36)33(32)37/h2-9,17-23,31H,10-16H2,1H3,(H,40,46)
InChIKeyGRIJISPFEDFIEX-UHFFFAOYSA-N
XLogP6.99
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.16
LogP ≤ 56.99
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'}

Analyze methyl N-[4-[1-[2-(1-adamantyl)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]ethyl]pyrazol-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-[2-(1-adamantyl)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]ethyl]pyrazol-4-yl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[1-[2-(1-adamantyl)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]ethyl]pyrazol-4-yl]phenyl]carbamate (CID 167421821) is methyl N-[4-[1-[2-(1-adamantyl)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]ethyl]pyrazol-4-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[1-[2-(1-adamantyl)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]ethyl]pyrazol-4-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[1-[2-(1-adamantyl)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]ethyl]pyrazol-4-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cnn(C(CC34CC5CC(CC(C5)C3)C4)c3ccc(-c4c(-n5cnnn5)ccc(Cl)c4F)c[n+]3[O-])c2)cc1.
What is the InChIKey of methyl N-[4-[1-[2-(1-adamantyl)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]ethyl]pyrazol-4-yl]phenyl]carbamate?
The InChIKey is GRIJISPFEDFIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34ClFN8O3/c1-48-34(46)40-27-5-2-24(3-6-27)26-17-39-43(18-26)31(16-35-13-21-10-22(14-35)12-23(11-21)15-35)29-8-4-25(19-45(29)47)32-30(44-20-38-41-42-44)9-7-28(36)33(32)37/h2-9,17-23,31H,10-16H2,1H3,(H,40,46).
What are the key properties of methyl N-[4-[1-[2-(1-adamantyl)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]ethyl]pyrazol-4-yl]phenyl]carbamate?
methyl N-[4-[1-[2-(1-adamantyl)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]ethyl]pyrazol-4-yl]phenyl]carbamate has a molecular weight of 669.16 g/mol, XLogP of 6.99, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[1-[2-(1-adamantyl)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]ethyl]pyrazol-4-yl]phenyl]carbamate is sourced from PubChem (CID 167421821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).