(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-ethynylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid

C36H45FN4O2 — CID 516265

About (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-ethynylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid

(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-ethynylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid (PubChem CID 516265) has the molecular formula C36H45FN4O2 and a molecular weight of 584.78 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-ethynylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-ethynylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
• PubChem CID: 516265
• Molecular Formula: C36H45FN4O2
• Molecular Weight: 584.78 g/mol
• Exact Mass: 584.35
• IUPAC Name: (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-ethynylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
• SMILES: C#Cc1cccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)c1
• InChI: InChI=1S/C36H45FN4O2/c1-6-25-10-8-11-26(18-25)19-31-21-33(41(7-2)38-31)27-14-16-39(17-15-27)22-29-23-40(34(35(42)43)36(3,4)5)24-32(29)28-12-9-13-30(37)20-28/h1,8-13,18,20-21,27,29,32,34H,7,14-17,19,22-24H2,2-5H3,(H,42,43)/t29-,32+,34-/m0/s1
• InChIKey: CZDWYPZSCKAWIS-PMMLCMNPSA-N
• XLogP: 6.01
• TPSA: 61.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.78
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-ethynylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?

The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-ethynylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid (CID 516265) is (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-ethynylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid.

What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-ethynylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?

The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-ethynylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid is C#Cc1cccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)c1.

What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-ethynylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?

The InChIKey is CZDWYPZSCKAWIS-PMMLCMNPSA-N. The full InChI is InChI=1S/C36H45FN4O2/c1-6-25-10-8-11-26(18-25)19-31-21-33(41(7-2)38-31)27-14-16-39(17-15-27)22-29-23-40(34(35(42)43)36(3,4)5)24-32(29)28-12-9-13-30(37)20-28/h1,8-13,18,20-21,27,29,32,34H,7,14-17,19,22-24H2,2-5H3,(H,42,43)/t29-,32+,34-/m0/s1.

What are the key properties of (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-ethynylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?

(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-ethynylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid has a molecular weight of 584.78 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-ethynylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 516265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).