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

C33H43FN4O2 — CID 516173

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

(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid (PubChem CID 516173) has the molecular formula C33H43FN4O2 and a molecular weight of 546.73 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-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-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
• PubChem CID: 516173
• Molecular Formula: C33H43FN4O2
• Molecular Weight: 546.73 g/mol
• Exact Mass: 546.34
• IUPAC Name: (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
• SMILES: CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1
• InChI: InChI=1S/C33H43FN4O2/c1-4-38-31(19-29(35-38)17-24-9-6-5-7-10-24)25-13-15-36(16-14-25)20-27-21-37(32(23(2)3)33(39)40)22-30(27)26-11-8-12-28(34)18-26/h5-12,18-19,23,25,27,30,32H,4,13-17,20-22H2,1-3H3,(H,39,40)/t27-,30+,32+/m0/s1
• InChIKey: QTGSINBFNYAXSI-HYRLGQOJSA-N
• XLogP: 5.64
• TPSA: 61.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.73
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-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-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid (CID 516173) is (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-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-benzyl-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-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid is CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1.

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

The InChIKey is QTGSINBFNYAXSI-HYRLGQOJSA-N. The full InChI is InChI=1S/C33H43FN4O2/c1-4-38-31(19-29(35-38)17-24-9-6-5-7-10-24)25-13-15-36(16-14-25)20-27-21-37(32(23(2)3)33(39)40)22-30(27)26-11-8-12-28(34)18-26/h5-12,18-19,23,25,27,30,32H,4,13-17,20-22H2,1-3H3,(H,39,40)/t27-,30+,32+/m0/s1.

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

(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid has a molecular weight of 546.73 g/mol, XLogP of 5.64, 10 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-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 516173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).