[(2R,4S,5S)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(2,4-difluorophenyl)carbamate

C26H28F2N4O3 — CID 162801899

IUPAC[(2R,4S,5S)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(2,4-difluorophenyl)carbamate
SMILESCOc1ccccc1-c1cc([C@@H]2CN3CC[C@H]2C[C@@H]3COC(=O)Nc2ccc(F)cc2F)n(C)n1
InChIInChI=1S/C26H28F2N4O3/c1-31-24(13-23(30-31)19-5-3-4-6-25(19)34-2)20-14-32-10-9-16(20)11-18(32)15-35-26(33)29-22-8-7-17(27)12-21(22)28/h3-8,12-13,16,18,20H,9-11,14-15H2,1-2H3,(H,29,33)/t16-,18+,20+/m0/s1
InChIKeyUBDQOAHAOQRFMB-ILZDJORESA-N
MW482.53 g/mol
LogP4.80
Rot. Bonds6

About [(2R,4S,5S)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(2,4-difluorophenyl)carbamate

[(2R,4S,5S)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(2,4-difluorophenyl)carbamate (PubChem CID 162801899) has the molecular formula C26H28F2N4O3 and a molecular weight of 482.53 g/mol. Its IUPAC name is [(2R,4S,5S)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(2,4-difluorophenyl)carbamate.

Molecular Properties

Compound Name[(2R,4S,5S)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(2,4-difluorophenyl)carbamate
PubChem CID162801899
Molecular FormulaC26H28F2N4O3
Molecular Weight482.53 g/mol
Exact Mass482.21
IUPAC Name[(2R,4S,5S)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(2,4-difluorophenyl)carbamate
SMILESCOc1ccccc1-c1cc([C@@H]2CN3CC[C@H]2C[C@@H]3COC(=O)Nc2ccc(F)cc2F)n(C)n1
InChIInChI=1S/C26H28F2N4O3/c1-31-24(13-23(30-31)19-5-3-4-6-25(19)34-2)20-14-32-10-9-16(20)11-18(32)15-35-26(33)29-22-8-7-17(27)12-21(22)28/h3-8,12-13,16,18,20H,9-11,14-15H2,1-2H3,(H,29,33)/t16-,18+,20+/m0/s1
InChIKeyUBDQOAHAOQRFMB-ILZDJORESA-N
XLogP4.80
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
CID 40780112
[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate
CID 40779139
[(2R,4R,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-propan-2-ylphenyl)carbamate
CID 162796152
[5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
CID 74736284
N-[[5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide
CID 74450809
N-[[(2R,4S,5S)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide
CID 162958699
[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate
CID 40779151
[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
CID 25389529
[(2R,4R,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate
CID 162796131
1-[[5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea
CID 74450837
[(2S,4R,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate
CID 162795988
[(2R,4S,5S)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-methoxyphenyl)carbamate
CID 162795883

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(2,4-difluorophenyl)carbamate?
The IUPAC name of [(2R,4S,5S)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(2,4-difluorophenyl)carbamate (CID 162801899) is [(2R,4S,5S)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(2,4-difluorophenyl)carbamate.
What is the SMILES notation for [(2R,4S,5S)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(2,4-difluorophenyl)carbamate?
The canonical SMILES for [(2R,4S,5S)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(2,4-difluorophenyl)carbamate is COc1ccccc1-c1cc([C@@H]2CN3CC[C@H]2C[C@@H]3COC(=O)Nc2ccc(F)cc2F)n(C)n1.
What is the InChIKey of [(2R,4S,5S)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(2,4-difluorophenyl)carbamate?
The InChIKey is UBDQOAHAOQRFMB-ILZDJORESA-N. The full InChI is InChI=1S/C26H28F2N4O3/c1-31-24(13-23(30-31)19-5-3-4-6-25(19)34-2)20-14-32-10-9-16(20)11-18(32)15-35-26(33)29-22-8-7-17(27)12-21(22)28/h3-8,12-13,16,18,20H,9-11,14-15H2,1-2H3,(H,29,33)/t16-,18+,20+/m0/s1.
What are the key properties of [(2R,4S,5S)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(2,4-difluorophenyl)carbamate?
[(2R,4S,5S)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(2,4-difluorophenyl)carbamate has a molecular weight of 482.53 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5S)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(2,4-difluorophenyl)carbamate is sourced from PubChem (CID 162801899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).