3-cyclopropyl-2-[3-[[4-[3,3-difluoro-3-(1-methylpyrazol-3-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid

C30H42F2N4O2 — CID 20672665

About 3-cyclopropyl-2-[3-[[4-[3,3-difluoro-3-(1-methylpyrazol-3-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid

3-cyclopropyl-2-[3-[[4-[3,3-difluoro-3-(1-methylpyrazol-3-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid (PubChem CID 20672665) has the molecular formula C30H42F2N4O2 and a molecular weight of 528.69 g/mol. Its IUPAC name is 3-cyclopropyl-2-[3-[[4-[3,3-difluoro-3-(1-methylpyrazol-3-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-cyclopropyl-2-[3-[[4-[3,3-difluoro-3-(1-methylpyrazol-3-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid
• PubChem CID: 20672665
• Molecular Formula: C30H42F2N4O2
• Molecular Weight: 528.69 g/mol
• Exact Mass: 528.33
• IUPAC Name: 3-cyclopropyl-2-[3-[[4-[3,3-difluoro-3-(1-methylpyrazol-3-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid
• SMILES: Cc1cccc(C2CN(C(CC3CC3)C(=O)O)CC2CN2CCC(CCC(F)(F)c3ccn(C)n3)CC2)c1
• InChI: InChI=1S/C30H42F2N4O2/c1-21-4-3-5-24(16-21)26-20-36(27(29(37)38)17-23-6-7-23)19-25(26)18-35-14-9-22(10-15-35)8-12-30(31,32)28-11-13-34(2)33-28/h3-5,11,13,16,22-23,25-27H,6-10,12,14-15,17-20H2,1-2H3,(H,37,38)
• InChIKey: PZKOKMCVJMYVMF-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 61.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.69
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-[3-[[4-[3,3-difluoro-3-(1-methylpyrazol-3-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid?

The IUPAC name of 3-cyclopropyl-2-[3-[[4-[3,3-difluoro-3-(1-methylpyrazol-3-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid (CID 20672665) is 3-cyclopropyl-2-[3-[[4-[3,3-difluoro-3-(1-methylpyrazol-3-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid.

What is the SMILES notation for 3-cyclopropyl-2-[3-[[4-[3,3-difluoro-3-(1-methylpyrazol-3-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid?

The canonical SMILES for 3-cyclopropyl-2-[3-[[4-[3,3-difluoro-3-(1-methylpyrazol-3-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid is Cc1cccc(C2CN(C(CC3CC3)C(=O)O)CC2CN2CCC(CCC(F)(F)c3ccn(C)n3)CC2)c1.

What is the InChIKey of 3-cyclopropyl-2-[3-[[4-[3,3-difluoro-3-(1-methylpyrazol-3-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid?

The InChIKey is PZKOKMCVJMYVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F2N4O2/c1-21-4-3-5-24(16-21)26-20-36(27(29(37)38)17-23-6-7-23)19-25(26)18-35-14-9-22(10-15-35)8-12-30(31,32)28-11-13-34(2)33-28/h3-5,11,13,16,22-23,25-27H,6-10,12,14-15,17-20H2,1-2H3,(H,37,38).

What are the key properties of 3-cyclopropyl-2-[3-[[4-[3,3-difluoro-3-(1-methylpyrazol-3-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid?

3-cyclopropyl-2-[3-[[4-[3,3-difluoro-3-(1-methylpyrazol-3-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid has a molecular weight of 528.69 g/mol, XLogP of 5.28, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-2-[3-[[4-[3,3-difluoro-3-(1-methylpyrazol-3-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 20672665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).