(2R)-3-cyclobutyl-2-[(3S)-3-[[4-(1-ethyl-3-naphthalen-1-ylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid

C38H45FN4O2 — CID 59959060

About (2R)-3-cyclobutyl-2-[(3S)-3-[[4-(1-ethyl-3-naphthalen-1-ylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid

(2R)-3-cyclobutyl-2-[(3S)-3-[[4-(1-ethyl-3-naphthalen-1-ylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid (PubChem CID 59959060) has the molecular formula C38H45FN4O2 and a molecular weight of 608.80 g/mol. Its IUPAC name is (2R)-3-cyclobutyl-2-[(3S)-3-[[4-(1-ethyl-3-naphthalen-1-ylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-cyclobutyl-2-[(3S)-3-[[4-(1-ethyl-3-naphthalen-1-ylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
• PubChem CID: 59959060
• Molecular Formula: C38H45FN4O2
• Molecular Weight: 608.80 g/mol
• Exact Mass: 608.35
• IUPAC Name: (2R)-3-cyclobutyl-2-[(3S)-3-[[4-(1-ethyl-3-naphthalen-1-ylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
• SMILES: CCn1nc(-c2cccc3ccccc23)cc1C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)CC2c2cccc(F)c2)CC1
• InChI: InChI=1S/C38H45FN4O2/c1-2-43-36(22-35(40-43)33-15-7-11-27-10-3-4-14-32(27)33)28-16-18-41(19-17-28)23-30-24-42(37(38(44)45)20-26-8-5-9-26)25-34(30)29-12-6-13-31(39)21-29/h3-4,6-7,10-15,21-22,26,28,30,34,37H,2,5,8-9,16-20,23-25H2,1H3,(H,44,45)/t30-,34?,37+/m0/s1
• InChIKey: SQXQICIEUZRLDX-BNLYIRORSA-N
• XLogP: 7.40
• TPSA: 61.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.80
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclobutyl-2-[(3S)-3-[[4-(1-ethyl-3-naphthalen-1-ylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid?

The IUPAC name of (2R)-3-cyclobutyl-2-[(3S)-3-[[4-(1-ethyl-3-naphthalen-1-ylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid (CID 59959060) is (2R)-3-cyclobutyl-2-[(3S)-3-[[4-(1-ethyl-3-naphthalen-1-ylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid.

What is the SMILES notation for (2R)-3-cyclobutyl-2-[(3S)-3-[[4-(1-ethyl-3-naphthalen-1-ylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid?

The canonical SMILES for (2R)-3-cyclobutyl-2-[(3S)-3-[[4-(1-ethyl-3-naphthalen-1-ylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid is CCn1nc(-c2cccc3ccccc23)cc1C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)CC2c2cccc(F)c2)CC1.

What is the InChIKey of (2R)-3-cyclobutyl-2-[(3S)-3-[[4-(1-ethyl-3-naphthalen-1-ylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid?

The InChIKey is SQXQICIEUZRLDX-BNLYIRORSA-N. The full InChI is InChI=1S/C38H45FN4O2/c1-2-43-36(22-35(40-43)33-15-7-11-27-10-3-4-14-32(27)33)28-16-18-41(19-17-28)23-30-24-42(37(38(44)45)20-26-8-5-9-26)25-34(30)29-12-6-13-31(39)21-29/h3-4,6-7,10-15,21-22,26,28,30,34,37H,2,5,8-9,16-20,23-25H2,1H3,(H,44,45)/t30-,34?,37+/m0/s1.

What are the key properties of (2R)-3-cyclobutyl-2-[(3S)-3-[[4-(1-ethyl-3-naphthalen-1-ylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid?

(2R)-3-cyclobutyl-2-[(3S)-3-[[4-(1-ethyl-3-naphthalen-1-ylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid has a molecular weight of 608.80 g/mol, XLogP of 7.40, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-cyclobutyl-2-[(3S)-3-[[4-(1-ethyl-3-naphthalen-1-ylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 59959060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).