(2R)-2-[(3S)-3-[[4-[5-(4-cyanophenyl)-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid

C36H45N5O2 — CID 59959171

About (2R)-2-[(3S)-3-[[4-[5-(4-cyanophenyl)-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid

(2R)-2-[(3S)-3-[[4-[5-(4-cyanophenyl)-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid (PubChem CID 59959171) has the molecular formula C36H45N5O2 and a molecular weight of 579.79 g/mol. Its IUPAC name is (2R)-2-[(3S)-3-[[4-[5-(4-cyanophenyl)-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid.

Molecular Properties

• Compound Name: (2R)-2-[(3S)-3-[[4-[5-(4-cyanophenyl)-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
• PubChem CID: 59959171
• Molecular Formula: C36H45N5O2
• Molecular Weight: 579.79 g/mol
• Exact Mass: 579.36
• IUPAC Name: (2R)-2-[(3S)-3-[[4-[5-(4-cyanophenyl)-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
• SMILES: CCn1nc(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)CC3c3ccccc3)CC2)cc1-c1ccc(C#N)cc1
• InChI: InChI=1S/C36H45N5O2/c1-2-41-34(29-15-13-26(22-37)14-16-29)21-33(38-41)28-17-19-39(20-18-28)23-31-24-40(25-32(31)27-9-5-3-6-10-27)35(36(42)43)30-11-7-4-8-12-30/h3,5-6,9-10,13-16,21,28,30-32,35H,2,4,7-8,11-12,17-20,23-25H2,1H3,(H,42,43)/t31-,32?,35+/m0/s1
• InChIKey: DYLYYFDKNBHDRO-KAZNLWFHSA-N
• XLogP: 6.37
• TPSA: 85.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.79
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S)-3-[[4-[5-(4-cyanophenyl)-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?

The IUPAC name of (2R)-2-[(3S)-3-[[4-[5-(4-cyanophenyl)-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid (CID 59959171) is (2R)-2-[(3S)-3-[[4-[5-(4-cyanophenyl)-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid.

What is the SMILES notation for (2R)-2-[(3S)-3-[[4-[5-(4-cyanophenyl)-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?

The canonical SMILES for (2R)-2-[(3S)-3-[[4-[5-(4-cyanophenyl)-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid is CCn1nc(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)CC3c3ccccc3)CC2)cc1-c1ccc(C#N)cc1.

What is the InChIKey of (2R)-2-[(3S)-3-[[4-[5-(4-cyanophenyl)-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?

The InChIKey is DYLYYFDKNBHDRO-KAZNLWFHSA-N. The full InChI is InChI=1S/C36H45N5O2/c1-2-41-34(29-15-13-26(22-37)14-16-29)21-33(38-41)28-17-19-39(20-18-28)23-31-24-40(25-32(31)27-9-5-3-6-10-27)35(36(42)43)30-11-7-4-8-12-30/h3,5-6,9-10,13-16,21,28,30-32,35H,2,4,7-8,11-12,17-20,23-25H2,1H3,(H,42,43)/t31-,32?,35+/m0/s1.

What are the key properties of (2R)-2-[(3S)-3-[[4-[5-(4-cyanophenyl)-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?

(2R)-2-[(3S)-3-[[4-[5-(4-cyanophenyl)-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid has a molecular weight of 579.79 g/mol, XLogP of 6.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3S)-3-[[4-[5-(4-cyanophenyl)-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid is sourced from PubChem (CID 59959171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).