N-[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide

C26H29FN4O4 — CID 118568917

IUPACN-[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@H](C(N)=O)C2CCCCC2)nn1-c1ccc(F)cc1
InChIInChI=1S/C26H29FN4O4/c1-34-21-9-6-10-22(35-2)23(21)20-15-19(30-31(20)18-13-11-17(27)12-14-18)26(33)29-24(25(28)32)16-7-4-3-5-8-16/h6,9-16,24H,3-5,7-8H2,1-2H3,(H2,28,32)(H,29,33)/t24-/m0/s1
InChIKeyKESKRYIVBSAWSK-DEOSSOPVSA-N
MW480.54 g/mol
LogP3.86
Rot. Bonds8

About N-[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide

N-[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide (PubChem CID 118568917) has the molecular formula C26H29FN4O4 and a molecular weight of 480.54 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide
PubChem CID118568917
Molecular FormulaC26H29FN4O4
Molecular Weight480.54 g/mol
Exact Mass480.22
IUPAC NameN-[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@H](C(N)=O)C2CCCCC2)nn1-c1ccc(F)cc1
InChIInChI=1S/C26H29FN4O4/c1-34-21-9-6-10-22(35-2)23(21)20-15-19(30-31(20)18-13-11-17(27)12-14-18)26(33)29-24(25(28)32)16-7-4-3-5-8-16/h6,9-16,24H,3-5,7-8H2,1-2H3,(H2,28,32)(H,29,33)/t24-/m0/s1
InChIKeyKESKRYIVBSAWSK-DEOSSOPVSA-N
XLogP3.86
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide (CID 118568917) is N-[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide is COc1cccc(OC)c1-c1cc(C(=O)N[C@H](C(N)=O)C2CCCCC2)nn1-c1ccc(F)cc1.
What is the InChIKey of N-[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide?
The InChIKey is KESKRYIVBSAWSK-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H29FN4O4/c1-34-21-9-6-10-22(35-2)23(21)20-15-19(30-31(20)18-13-11-17(27)12-14-18)26(33)29-24(25(28)32)16-7-4-3-5-8-16/h6,9-16,24H,3-5,7-8H2,1-2H3,(H2,28,32)(H,29,33)/t24-/m0/s1.
What are the key properties of N-[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide?
N-[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide has a molecular weight of 480.54 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 118568917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).