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

C33H42F2N4O2 — CID 516175

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

(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid (PubChem CID 516175) has the molecular formula C33H42F2N4O2 and a molecular weight of 564.72 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-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-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
• PubChem CID: 516175
• Molecular Formula: C33H42F2N4O2
• Molecular Weight: 564.72 g/mol
• Exact Mass: 564.33
• IUPAC Name: (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
• SMILES: CCn1nc(Cc2ccc(F)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1
• InChI: InChI=1S/C33H42F2N4O2/c1-4-39-31(18-29(36-39)16-23-8-10-27(34)11-9-23)24-12-14-37(15-13-24)19-26-20-38(32(22(2)3)33(40)41)21-30(26)25-6-5-7-28(35)17-25/h5-11,17-18,22,24,26,30,32H,4,12-16,19-21H2,1-3H3,(H,40,41)/t26-,30+,32+/m0/s1
• InChIKey: ODVDBGHVIJLFQG-NNYJQHGCSA-N
• XLogP: 5.78
• TPSA: 61.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.72
LogP ≤ 5	5.78
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-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-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-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid (CID 516175) is (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-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-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-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-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid is CCn1nc(Cc2ccc(F)cc2)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-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid?

The InChIKey is ODVDBGHVIJLFQG-NNYJQHGCSA-N. The full InChI is InChI=1S/C33H42F2N4O2/c1-4-39-31(18-29(36-39)16-23-8-10-27(34)11-9-23)24-12-14-37(15-13-24)19-26-20-38(32(22(2)3)33(40)41)21-30(26)25-6-5-7-28(35)17-25/h5-11,17-18,22,24,26,30,32H,4,12-16,19-21H2,1-3H3,(H,40,41)/t26-,30+,32+/m0/s1.

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

(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid has a molecular weight of 564.72 g/mol, XLogP of 5.78, 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-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 516175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).