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

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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).