(2R)-3-cyclopropyl-2-[3-[[4-[3,3-difluoro-3-(6-methylpyridazin-3-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid

C30H39F3N4O2 — CID 70248550

About (2R)-3-cyclopropyl-2-[3-[[4-[3,3-difluoro-3-(6-methylpyridazin-3-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid

(2R)-3-cyclopropyl-2-[3-[[4-[3,3-difluoro-3-(6-methylpyridazin-3-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid (PubChem CID 70248550) has the molecular formula C30H39F3N4O2 and a molecular weight of 544.66 g/mol. Its IUPAC name is (2R)-3-cyclopropyl-2-[3-[[4-[3,3-difluoro-3-(6-methylpyridazin-3-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-cyclopropyl-2-[3-[[4-[3,3-difluoro-3-(6-methylpyridazin-3-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
• PubChem CID: 70248550
• Molecular Formula: C30H39F3N4O2
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.30
• IUPAC Name: (2R)-3-cyclopropyl-2-[3-[[4-[3,3-difluoro-3-(6-methylpyridazin-3-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
• SMILES: Cc1ccc(C(F)(F)CCC2CCN(CC3CN([C@H](CC4CC4)C(=O)O)CC3c3cccc(F)c3)CC2)nn1
• InChI: InChI=1S/C30H39F3N4O2/c1-20-5-8-28(35-34-20)30(32,33)12-9-21-10-13-36(14-11-21)17-24-18-37(27(29(38)39)15-22-6-7-22)19-26(24)23-3-2-4-25(31)16-23/h2-5,8,16,21-22,24,26-27H,6-7,9-15,17-19H2,1H3,(H,38,39)/t24?,26?,27-/m1/s1
• InChIKey: KUVCUSNOSQYALA-CQSBDTAJSA-N
• XLogP: 5.48
• TPSA: 69.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclopropyl-2-[3-[[4-[3,3-difluoro-3-(6-methylpyridazin-3-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid?

The IUPAC name of (2R)-3-cyclopropyl-2-[3-[[4-[3,3-difluoro-3-(6-methylpyridazin-3-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid (CID 70248550) is (2R)-3-cyclopropyl-2-[3-[[4-[3,3-difluoro-3-(6-methylpyridazin-3-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid.

What is the SMILES notation for (2R)-3-cyclopropyl-2-[3-[[4-[3,3-difluoro-3-(6-methylpyridazin-3-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid?

The canonical SMILES for (2R)-3-cyclopropyl-2-[3-[[4-[3,3-difluoro-3-(6-methylpyridazin-3-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid is Cc1ccc(C(F)(F)CCC2CCN(CC3CN([C@H](CC4CC4)C(=O)O)CC3c3cccc(F)c3)CC2)nn1.

What is the InChIKey of (2R)-3-cyclopropyl-2-[3-[[4-[3,3-difluoro-3-(6-methylpyridazin-3-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid?

The InChIKey is KUVCUSNOSQYALA-CQSBDTAJSA-N. The full InChI is InChI=1S/C30H39F3N4O2/c1-20-5-8-28(35-34-20)30(32,33)12-9-21-10-13-36(14-11-21)17-24-18-37(27(29(38)39)15-22-6-7-22)19-26(24)23-3-2-4-25(31)16-23/h2-5,8,16,21-22,24,26-27H,6-7,9-15,17-19H2,1H3,(H,38,39)/t24?,26?,27-/m1/s1.

What are the key properties of (2R)-3-cyclopropyl-2-[3-[[4-[3,3-difluoro-3-(6-methylpyridazin-3-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid?

(2R)-3-cyclopropyl-2-[3-[[4-[3,3-difluoro-3-(6-methylpyridazin-3-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid has a molecular weight of 544.66 g/mol, XLogP of 5.48, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-cyclopropyl-2-[3-[[4-[3,3-difluoro-3-(6-methylpyridazin-3-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 70248550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).