cyclohexyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate

C24H29F2N5O5 — CID 68895142

IUPACcyclohexyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate
SMILESCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cc(C(=O)OC2CCCCC2)nn1CC(N)=O
InChIInChI=1S/C24H29F2N5O5/c1-2-18(28-22(33)10-14-8-15(25)11-16(26)9-14)23(34)29-21-12-19(30-31(21)13-20(27)32)24(35)36-17-6-4-3-5-7-17/h8-9,11-12,17-18H,2-7,10,13H2,1H3,(H2,27,32)(H,28,33)(H,29,34)
InChIKeyDARIYEIHSNERBD-UHFFFAOYSA-N
MW505.52 g/mol
LogP2.21
Rot. Bonds10

About cyclohexyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate

cyclohexyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate (PubChem CID 68895142) has the molecular formula C24H29F2N5O5 and a molecular weight of 505.52 g/mol. Its IUPAC name is cyclohexyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate.

Molecular Properties

Compound Namecyclohexyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate
PubChem CID68895142
Molecular FormulaC24H29F2N5O5
Molecular Weight505.52 g/mol
Exact Mass505.21
IUPAC Namecyclohexyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate
SMILESCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cc(C(=O)OC2CCCCC2)nn1CC(N)=O
InChIInChI=1S/C24H29F2N5O5/c1-2-18(28-22(33)10-14-8-15(25)11-16(26)9-14)23(34)29-21-12-19(30-31(21)13-20(27)32)24(35)36-17-6-4-3-5-7-17/h8-9,11-12,17-18H,2-7,10,13H2,1H3,(H2,27,32)(H,28,33)(H,29,34)
InChIKeyDARIYEIHSNERBD-UHFFFAOYSA-N
XLogP2.21
TPSA145.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.52
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze cyclohexyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate with MolForge

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Related Compounds

1-[(4-Fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 154636989
Methyl 2-[[2-(1,3,4-trimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl)acetyl]amino]benzoate
CID 16026209
1-[(3,4-Difluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 168276085
1-[(2-Fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 168276760
5-[(4-Methylbenzoyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-3-carboxylic acid
CID 168279771
5-[(4-Ethylbenzoyl)amino]-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylic acid
CID 168280360
5-[(4-Acetylbenzoyl)amino]-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylic acid
CID 168293389
1-[(3-Fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 168293652
1-[(3,5-Difluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 168297588
US10323022, Example 121
CID 71015396
US10323022, Example 291
CID 71015460
US10323022, Example 170
CID 118128891

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate?
The IUPAC name of cyclohexyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate (CID 68895142) is cyclohexyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate.
What is the SMILES notation for cyclohexyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate?
The canonical SMILES for cyclohexyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate is CCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cc(C(=O)OC2CCCCC2)nn1CC(N)=O.
What is the InChIKey of cyclohexyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate?
The InChIKey is DARIYEIHSNERBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N5O5/c1-2-18(28-22(33)10-14-8-15(25)11-16(26)9-14)23(34)29-21-12-19(30-31(21)13-20(27)32)24(35)36-17-6-4-3-5-7-17/h8-9,11-12,17-18H,2-7,10,13H2,1H3,(H2,27,32)(H,28,33)(H,29,34).
What are the key properties of cyclohexyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate?
cyclohexyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate has a molecular weight of 505.52 g/mol, XLogP of 2.21, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate is sourced from PubChem (CID 68895142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).