3-[[4-[[cyclohexyl-[1-(3,5-difluorophenyl)-3-ethylpyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid

C29H34F2N4O3 — CID 66778772

IUPAC3-[[4-[[cyclohexyl-[1-(3,5-difluorophenyl)-3-ethylpyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
SMILESCCc1nn(-c2cc(F)cc(F)c2)cc1C(Nc1ccc(C(=O)N(C)CCC(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C29H34F2N4O3/c1-3-26-25(18-35(33-26)24-16-21(30)15-22(31)17-24)28(19-7-5-4-6-8-19)32-23-11-9-20(10-12-23)29(38)34(2)14-13-27(36)37/h9-12,15-19,28,32H,3-8,13-14H2,1-2H3,(H,36,37)
InChIKeyMENNMNBDQLSWIC-UHFFFAOYSA-N
MW524.61 g/mol
LogP5.99
Rot. Bonds10

About 3-[[4-[[cyclohexyl-[1-(3,5-difluorophenyl)-3-ethylpyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid

3-[[4-[[cyclohexyl-[1-(3,5-difluorophenyl)-3-ethylpyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid (PubChem CID 66778772) has the molecular formula C29H34F2N4O3 and a molecular weight of 524.61 g/mol. Its IUPAC name is 3-[[4-[[cyclohexyl-[1-(3,5-difluorophenyl)-3-ethylpyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[cyclohexyl-[1-(3,5-difluorophenyl)-3-ethylpyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
PubChem CID66778772
Molecular FormulaC29H34F2N4O3
Molecular Weight524.61 g/mol
Exact Mass524.26
IUPAC Name3-[[4-[[cyclohexyl-[1-(3,5-difluorophenyl)-3-ethylpyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
SMILESCCc1nn(-c2cc(F)cc(F)c2)cc1C(Nc1ccc(C(=O)N(C)CCC(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C29H34F2N4O3/c1-3-26-25(18-35(33-26)24-16-21(30)15-22(31)17-24)28(19-7-5-4-6-8-19)32-23-11-9-20(10-12-23)29(38)34(2)14-13-27(36)37/h9-12,15-19,28,32H,3-8,13-14H2,1-2H3,(H,36,37)
InChIKeyMENNMNBDQLSWIC-UHFFFAOYSA-N
XLogP5.99
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.61
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[[cyclohexyl-[1-(3,5-difluorophenyl)-3-ethylpyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid with MolForge

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Related Compounds

3-[[4-[[[1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoic acid
CID 66777712
[4-[4-[[4-(2-carboxyethylcarbamoyl)anilino]-cyclohexylmethyl]-3-ethylpyrazol-1-yl]phenyl]oxidanium
CID 163511584
3-[[4-[[cyclohexyl-[3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
CID 66778176
3-[[4-[[cyclohexyl-[5-(4-fluoro-2-methylphenyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
CID 59529303
3-[[4-[[cyclohexyl-[2-methyl-5-(1-methylpyrazol-4-yl)furan-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
CID 59529400
3-[[4-[[cyclohexyl-[1-(3-ethoxyphenyl)-3-ethylpyrazol-4-yl]methyl]amino]benzoyl]amino]-2-methylpropanoic acid
CID 66778825
3-[[4-[[cyclohexyl-(6-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]benzoyl]-methylamino]propanoic acid
CID 68629306
3-[[4-[[1-[1-(3-ethoxyphenyl)-3-ethylpyrazol-4-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid
CID 66777261
3-[[4-[[cyclohexyl-[2-ethyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
CID 59529357
3-[[4-[[cyclohexyl-[1-(4-fluoro-2-methylphenyl)-3-methylpyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid
CID 66777133
3-[[4-[[cyclohexyl-[3-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
CID 66777368
3-[[4-[[cyclohexyl-[1-(4-fluorophenyl)-4-methylpyrrol-3-yl]methyl]amino]benzoyl]amino]propanoic acid
CID 59529526

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[cyclohexyl-[1-(3,5-difluorophenyl)-3-ethylpyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[4-[[cyclohexyl-[1-(3,5-difluorophenyl)-3-ethylpyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid (CID 66778772) is 3-[[4-[[cyclohexyl-[1-(3,5-difluorophenyl)-3-ethylpyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[[cyclohexyl-[1-(3,5-difluorophenyl)-3-ethylpyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[[cyclohexyl-[1-(3,5-difluorophenyl)-3-ethylpyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid is CCc1nn(-c2cc(F)cc(F)c2)cc1C(Nc1ccc(C(=O)N(C)CCC(=O)O)cc1)C1CCCCC1.
What is the InChIKey of 3-[[4-[[cyclohexyl-[1-(3,5-difluorophenyl)-3-ethylpyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid?
The InChIKey is MENNMNBDQLSWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N4O3/c1-3-26-25(18-35(33-26)24-16-21(30)15-22(31)17-24)28(19-7-5-4-6-8-19)32-23-11-9-20(10-12-23)29(38)34(2)14-13-27(36)37/h9-12,15-19,28,32H,3-8,13-14H2,1-2H3,(H,36,37).
What are the key properties of 3-[[4-[[cyclohexyl-[1-(3,5-difluorophenyl)-3-ethylpyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid?
3-[[4-[[cyclohexyl-[1-(3,5-difluorophenyl)-3-ethylpyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid has a molecular weight of 524.61 g/mol, XLogP of 5.99, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[cyclohexyl-[1-(3,5-difluorophenyl)-3-ethylpyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 66778772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).