(2Z)-2-[(4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentylidene]-3-cyclopropylpropanoic acid

C35H42FN3O2 — CID 142033820

IUPAC(2Z)-2-[(4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentylidene]-3-cyclopropylpropanoic acid
SMILESCCn1nc(Cc2ccccc2)cc1C1CCN(CC2C/C(=C(/CC3CC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C35H42FN3O2/c1-2-39-34(22-31(37-39)17-24-7-4-3-5-8-24)26-13-15-38(16-14-26)23-29-19-28(33(35(40)41)18-25-11-12-25)21-32(29)27-9-6-10-30(36)20-27/h3-10,20,22,25-26,29,32H,2,11-19,21,23H2,1H3,(H,40,41)/b33-28+/t29?,32-/m1/s1
InChIKeyJKXFALXKABNVQZ-OIPMCXEXSA-N
MW555.74 g/mol
LogP7.19
Rot. Bonds10

About (2Z)-2-[(4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentylidene]-3-cyclopropylpropanoic acid

(2Z)-2-[(4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentylidene]-3-cyclopropylpropanoic acid (PubChem CID 142033820) has the molecular formula C35H42FN3O2 and a molecular weight of 555.74 g/mol. Its IUPAC name is (2Z)-2-[(4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentylidene]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name(2Z)-2-[(4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentylidene]-3-cyclopropylpropanoic acid
PubChem CID142033820
Molecular FormulaC35H42FN3O2
Molecular Weight555.74 g/mol
Exact Mass555.33
IUPAC Name(2Z)-2-[(4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentylidene]-3-cyclopropylpropanoic acid
SMILESCCn1nc(Cc2ccccc2)cc1C1CCN(CC2C/C(=C(/CC3CC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C35H42FN3O2/c1-2-39-34(22-31(37-39)17-24-7-4-3-5-8-24)26-13-15-38(16-14-26)23-29-19-28(33(35(40)41)18-25-11-12-25)21-32(29)27-9-6-10-30(36)20-27/h3-10,20,22,25-26,29,32H,2,11-19,21,23H2,1H3,(H,40,41)/b33-28+/t29?,32-/m1/s1
InChIKeyJKXFALXKABNVQZ-OIPMCXEXSA-N
XLogP7.19
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.74
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentylidene]-3-cyclopropylpropanoic acid?
The IUPAC name of (2Z)-2-[(4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentylidene]-3-cyclopropylpropanoic acid (CID 142033820) is (2Z)-2-[(4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentylidene]-3-cyclopropylpropanoic acid.
What is the SMILES notation for (2Z)-2-[(4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentylidene]-3-cyclopropylpropanoic acid?
The canonical SMILES for (2Z)-2-[(4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentylidene]-3-cyclopropylpropanoic acid is CCn1nc(Cc2ccccc2)cc1C1CCN(CC2C/C(=C(/CC3CC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1.
What is the InChIKey of (2Z)-2-[(4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentylidene]-3-cyclopropylpropanoic acid?
The InChIKey is JKXFALXKABNVQZ-OIPMCXEXSA-N. The full InChI is InChI=1S/C35H42FN3O2/c1-2-39-34(22-31(37-39)17-24-7-4-3-5-8-24)26-13-15-38(16-14-26)23-29-19-28(33(35(40)41)18-25-11-12-25)21-32(29)27-9-6-10-30(36)20-27/h3-10,20,22,25-26,29,32H,2,11-19,21,23H2,1H3,(H,40,41)/b33-28+/t29?,32-/m1/s1.
What are the key properties of (2Z)-2-[(4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentylidene]-3-cyclopropylpropanoic acid?
(2Z)-2-[(4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentylidene]-3-cyclopropylpropanoic acid has a molecular weight of 555.74 g/mol, XLogP of 7.19, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentylidene]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 142033820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).