(2S)-2-[3-[[4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid

C35H43ClFN3O2 — CID 70258005

IUPAC(2S)-2-[3-[[4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid
SMILESCCn1nc(Cc2ccc(Cl)cc2)cc1C1CCN(CC2CC([C@H](CC3CC3)C(=O)O)CC2c2cccc(F)c2)CC1
InChIInChI=1S/C35H43ClFN3O2/c1-2-40-34(21-31(38-40)16-23-8-10-29(36)11-9-23)25-12-14-39(15-13-25)22-28-18-27(33(35(41)42)17-24-6-7-24)20-32(28)26-4-3-5-30(37)19-26/h3-5,8-11,19,21,24-25,27-28,32-33H,2,6-7,12-18,20,22H2,1H3,(H,41,42)/t27?,28?,32?,33-/m0/s1
InChIKeySSYXRGBRUPOTTG-RMZLZLJGSA-N
MW592.20 g/mol
LogP7.78
Rot. Bonds11

About (2S)-2-[3-[[4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid

(2S)-2-[3-[[4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid (PubChem CID 70258005) has the molecular formula C35H43ClFN3O2 and a molecular weight of 592.20 g/mol. Its IUPAC name is (2S)-2-[3-[[4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[[4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid
PubChem CID70258005
Molecular FormulaC35H43ClFN3O2
Molecular Weight592.20 g/mol
Exact Mass591.30
IUPAC Name(2S)-2-[3-[[4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid
SMILESCCn1nc(Cc2ccc(Cl)cc2)cc1C1CCN(CC2CC([C@H](CC3CC3)C(=O)O)CC2c2cccc(F)c2)CC1
InChIInChI=1S/C35H43ClFN3O2/c1-2-40-34(21-31(38-40)16-23-8-10-29(36)11-9-23)25-12-14-39(15-13-25)22-28-18-27(33(35(41)42)17-24-6-7-24)20-32(28)26-4-3-5-30(37)19-26/h3-5,8-11,19,21,24-25,27-28,32-33H,2,6-7,12-18,20,22H2,1H3,(H,41,42)/t27?,28?,32?,33-/m0/s1
InChIKeySSYXRGBRUPOTTG-RMZLZLJGSA-N
XLogP7.78
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.20
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[3-[[4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[[4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid?
The IUPAC name of (2S)-2-[3-[[4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid (CID 70258005) is (2S)-2-[3-[[4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid.
What is the SMILES notation for (2S)-2-[3-[[4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid?
The canonical SMILES for (2S)-2-[3-[[4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid is CCn1nc(Cc2ccc(Cl)cc2)cc1C1CCN(CC2CC([C@H](CC3CC3)C(=O)O)CC2c2cccc(F)c2)CC1.
What is the InChIKey of (2S)-2-[3-[[4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid?
The InChIKey is SSYXRGBRUPOTTG-RMZLZLJGSA-N. The full InChI is InChI=1S/C35H43ClFN3O2/c1-2-40-34(21-31(38-40)16-23-8-10-29(36)11-9-23)25-12-14-39(15-13-25)22-28-18-27(33(35(41)42)17-24-6-7-24)20-32(28)26-4-3-5-30(37)19-26/h3-5,8-11,19,21,24-25,27-28,32-33H,2,6-7,12-18,20,22H2,1H3,(H,41,42)/t27?,28?,32?,33-/m0/s1.
What are the key properties of (2S)-2-[3-[[4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid?
(2S)-2-[3-[[4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid has a molecular weight of 592.20 g/mol, XLogP of 7.78, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[[4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 70258005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).