methyl (2S)-2-cyclohexyl-2-[[3-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]amino]acetate

C27H30FN3O5 — CID 118568786

IUPACmethyl (2S)-2-cyclohexyl-2-[[3-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]amino]acetate
SMILESCOC(=O)[C@@H](NC(=O)c1cc(-c2c(OC)cccc2OC)nn1-c1ccc(F)cc1)C1CCCCC1
InChIInChI=1S/C27H30FN3O5/c1-34-22-10-7-11-23(35-2)24(22)20-16-21(31(30-20)19-14-12-18(28)13-15-19)26(32)29-25(27(33)36-3)17-8-5-4-6-9-17/h7,10-17,25H,4-6,8-9H2,1-3H3,(H,29,32)/t25-/m0/s1
InChIKeyNYWPRKHGUSCUDA-VWLOTQADSA-N
MW495.55 g/mol
LogP4.55
Rot. Bonds8

About methyl (2S)-2-cyclohexyl-2-[[3-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]amino]acetate

methyl (2S)-2-cyclohexyl-2-[[3-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]amino]acetate (PubChem CID 118568786) has the molecular formula C27H30FN3O5 and a molecular weight of 495.55 g/mol. Its IUPAC name is methyl (2S)-2-cyclohexyl-2-[[3-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-cyclohexyl-2-[[3-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]amino]acetate
PubChem CID118568786
Molecular FormulaC27H30FN3O5
Molecular Weight495.55 g/mol
Exact Mass495.22
IUPAC Namemethyl (2S)-2-cyclohexyl-2-[[3-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]amino]acetate
SMILESCOC(=O)[C@@H](NC(=O)c1cc(-c2c(OC)cccc2OC)nn1-c1ccc(F)cc1)C1CCCCC1
InChIInChI=1S/C27H30FN3O5/c1-34-22-10-7-11-23(35-2)24(22)20-16-21(31(30-20)19-14-12-18(28)13-15-19)26(32)29-25(27(33)36-3)17-8-5-4-6-9-17/h7,10-17,25H,4-6,8-9H2,1-3H3,(H,29,32)/t25-/m0/s1
InChIKeyNYWPRKHGUSCUDA-VWLOTQADSA-N
XLogP4.55
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-cyclohexyl-2-[[3-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]amino]acetate?
The IUPAC name of methyl (2S)-2-cyclohexyl-2-[[3-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]amino]acetate (CID 118568786) is methyl (2S)-2-cyclohexyl-2-[[3-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]amino]acetate.
What is the SMILES notation for methyl (2S)-2-cyclohexyl-2-[[3-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]amino]acetate?
The canonical SMILES for methyl (2S)-2-cyclohexyl-2-[[3-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]amino]acetate is COC(=O)[C@@H](NC(=O)c1cc(-c2c(OC)cccc2OC)nn1-c1ccc(F)cc1)C1CCCCC1.
What is the InChIKey of methyl (2S)-2-cyclohexyl-2-[[3-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]amino]acetate?
The InChIKey is NYWPRKHGUSCUDA-VWLOTQADSA-N. The full InChI is InChI=1S/C27H30FN3O5/c1-34-22-10-7-11-23(35-2)24(22)20-16-21(31(30-20)19-14-12-18(28)13-15-19)26(32)29-25(27(33)36-3)17-8-5-4-6-9-17/h7,10-17,25H,4-6,8-9H2,1-3H3,(H,29,32)/t25-/m0/s1.
What are the key properties of methyl (2S)-2-cyclohexyl-2-[[3-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]amino]acetate?
methyl (2S)-2-cyclohexyl-2-[[3-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]amino]acetate has a molecular weight of 495.55 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-cyclohexyl-2-[[3-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]amino]acetate is sourced from PubChem (CID 118568786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).