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

C28H24ClFN8O3 — CID 164607225

IUPACmethyl N-[4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cnn([C@H](CC3CC3)c3ccc(-c4c(-n5cnnn5)ccc(Cl)c4F)c[n+]3[O-])c2)cc1
InChIInChI=1S/C28H24ClFN8O3/c1-41-28(39)33-21-7-4-18(5-8-21)20-13-32-36(14-20)25(12-17-2-3-17)23-10-6-19(15-38(23)40)26-24(37-16-31-34-35-37)11-9-22(29)27(26)30/h4-11,13-17,25H,2-3,12H2,1H3,(H,33,39)/t25-/m1/s1
InChIKeyUEZIPJPABXSKCS-RUZDIDTESA-N
MW575.00 g/mol
LogP5.19
Rot. Bonds8

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

methyl N-[4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]phenyl]carbamate (PubChem CID 164607225) has the molecular formula C28H24ClFN8O3 and a molecular weight of 575.00 g/mol. Its IUPAC name is methyl N-[4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]phenyl]carbamate
PubChem CID164607225
Molecular FormulaC28H24ClFN8O3
Molecular Weight575.00 g/mol
Exact Mass574.16
IUPAC Namemethyl N-[4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cnn([C@H](CC3CC3)c3ccc(-c4c(-n5cnnn5)ccc(Cl)c4F)c[n+]3[O-])c2)cc1
InChIInChI=1S/C28H24ClFN8O3/c1-41-28(39)33-21-7-4-18(5-8-21)20-13-32-36(14-20)25(12-17-2-3-17)23-10-6-19(15-38(23)40)26-24(37-16-31-34-35-37)11-9-22(29)27(26)30/h4-11,13-17,25H,2-3,12H2,1H3,(H,33,39)/t25-/m1/s1
InChIKeyUEZIPJPABXSKCS-RUZDIDTESA-N
XLogP5.19
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.00
LogP ≤ 55.19
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-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]phenyl]carbamate (CID 164607225) is methyl N-[4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cnn([C@H](CC3CC3)c3ccc(-c4c(-n5cnnn5)ccc(Cl)c4F)c[n+]3[O-])c2)cc1.
What is the InChIKey of methyl N-[4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]phenyl]carbamate?
The InChIKey is UEZIPJPABXSKCS-RUZDIDTESA-N. The full InChI is InChI=1S/C28H24ClFN8O3/c1-41-28(39)33-21-7-4-18(5-8-21)20-13-32-36(14-20)25(12-17-2-3-17)23-10-6-19(15-38(23)40)26-24(37-16-31-34-35-37)11-9-22(29)27(26)30/h4-11,13-17,25H,2-3,12H2,1H3,(H,33,39)/t25-/m1/s1.
What are the key properties of methyl N-[4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]phenyl]carbamate?
methyl N-[4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]phenyl]carbamate has a molecular weight of 575.00 g/mol, XLogP of 5.19, 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-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]phenyl]carbamate is sourced from PubChem (CID 164607225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).