2-[1-[5-(cyclohexylcarbamoyl)-6-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-pyridinyl]piperidin-3-yl]acetic acid

C29H37FN4O3 — CID 72572944

About 2-[1-[5-(cyclohexylcarbamoyl)-6-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-pyridinyl]piperidin-3-yl]acetic acid

2-[1-[5-(cyclohexylcarbamoyl)-6-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 72572944) has the molecular formula C29H37FN4O3 and a molecular weight of 508.64 g/mol. Its IUPAC name is 2-[1-[5-(cyclohexylcarbamoyl)-6-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[5-(cyclohexylcarbamoyl)-6-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-pyridinyl]piperidin-3-yl]acetic acid
• PubChem CID: 72572944
• Molecular Formula: C29H37FN4O3
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.28
• IUPAC Name: 2-[1-[5-(cyclohexylcarbamoyl)-6-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-pyridinyl]piperidin-3-yl]acetic acid
• SMILES: O=C(O)CC1CCCN(c2ccc(C(=O)NC3CCCCC3)c(N3CCC(c4ccc(F)cc4)C3)n2)C1
• InChI: InChI=1S/C29H37FN4O3/c30-23-10-8-21(9-11-23)22-14-16-34(19-22)28-25(29(37)31-24-6-2-1-3-7-24)12-13-26(32-28)33-15-4-5-20(18-33)17-27(35)36/h8-13,20,22,24H,1-7,14-19H2,(H,31,37)(H,35,36)
• InChIKey: DZGMKYVVQNPSKS-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-(cyclohexylcarbamoyl)-6-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-pyridinyl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[1-[5-(cyclohexylcarbamoyl)-6-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-pyridinyl]piperidin-3-yl]acetic acid (CID 72572944) is 2-[1-[5-(cyclohexylcarbamoyl)-6-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-pyridinyl]piperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[1-[5-(cyclohexylcarbamoyl)-6-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-pyridinyl]piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[1-[5-(cyclohexylcarbamoyl)-6-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-pyridinyl]piperidin-3-yl]acetic acid is O=C(O)CC1CCCN(c2ccc(C(=O)NC3CCCCC3)c(N3CCC(c4ccc(F)cc4)C3)n2)C1.

What is the InChIKey of 2-[1-[5-(cyclohexylcarbamoyl)-6-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-pyridinyl]piperidin-3-yl]acetic acid?

The InChIKey is DZGMKYVVQNPSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN4O3/c30-23-10-8-21(9-11-23)22-14-16-34(19-22)28-25(29(37)31-24-6-2-1-3-7-24)12-13-26(32-28)33-15-4-5-20(18-33)17-27(35)36/h8-13,20,22,24H,1-7,14-19H2,(H,31,37)(H,35,36).

What are the key properties of 2-[1-[5-(cyclohexylcarbamoyl)-6-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-pyridinyl]piperidin-3-yl]acetic acid?

2-[1-[5-(cyclohexylcarbamoyl)-6-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 508.64 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[5-(cyclohexylcarbamoyl)-6-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 72572944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).