(2R)-2-[(3S,4S)-3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid

C37H51FN4O3 — CID 516192

About (2R)-2-[(3S,4S)-3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid

(2R)-2-[(3S,4S)-3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid (PubChem CID 516192) has the molecular formula C37H51FN4O3 and a molecular weight of 618.84 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(3S,4S)-3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
• PubChem CID: 516192
• Molecular Formula: C37H51FN4O3
• Molecular Weight: 618.84 g/mol
• Exact Mass: 618.39
• IUPAC Name: (2R)-2-[(3S,4S)-3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
• SMILES: CCCCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)C(C)C)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)cc1
• InChI: InChI=1S/C37H51FN4O3/c1-5-7-19-45-33-13-11-27(12-14-33)20-32-22-35(42(6-2)39-32)28-15-17-40(18-16-28)23-30-24-41(36(26(3)4)37(43)44)25-34(30)29-9-8-10-31(38)21-29/h8-14,21-22,26,28,30,34,36H,5-7,15-20,23-25H2,1-4H3,(H,43,44)/t30-,34+,36+/m0/s1
• InChIKey: XLIWORCNUUZJJY-LOZBNSEJSA-N
• XLogP: 6.82
• TPSA: 70.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.84
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid?

The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid (CID 516192) is (2R)-2-[(3S,4S)-3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid.

What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid?

The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid is CCCCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)C(C)C)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)cc1.

What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid?

The InChIKey is XLIWORCNUUZJJY-LOZBNSEJSA-N. The full InChI is InChI=1S/C37H51FN4O3/c1-5-7-19-45-33-13-11-27(12-14-33)20-32-22-35(42(6-2)39-32)28-15-17-40(18-16-28)23-30-24-41(36(26(3)4)37(43)44)25-34(30)29-9-8-10-31(38)21-29/h8-14,21-22,26,28,30,34,36H,5-7,15-20,23-25H2,1-4H3,(H,43,44)/t30-,34+,36+/m0/s1.

What are the key properties of (2R)-2-[(3S,4S)-3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid?

(2R)-2-[(3S,4S)-3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid has a molecular weight of 618.84 g/mol, XLogP of 6.82, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3S,4S)-3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 516192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).