4-[(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-oxobutyl]benzonitrile

C31H38F2N4O2 — CID 148859125

About 4-[(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-oxobutyl]benzonitrile

4-[(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-oxobutyl]benzonitrile (PubChem CID 148859125) has the molecular formula C31H38F2N4O2 and a molecular weight of 536.67 g/mol. Its IUPAC name is 4-[(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-oxobutyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-oxobutyl]benzonitrile
• PubChem CID: 148859125
• Molecular Formula: C31H38F2N4O2
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.30
• IUPAC Name: 4-[(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-oxobutyl]benzonitrile
• SMILES: CC(=O)[C@H](Cc1ccc(C#N)cc1)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)[C@@H](C)C1
• InChI: InChI=1S/C31H38F2N4O2/c1-20-17-35(29(21(2)38)14-22-6-8-23(16-34)9-7-22)12-13-37(20)30(39)27-19-36(31(3,4)5)18-26(27)25-11-10-24(32)15-28(25)33/h6-11,15,20,26-27,29H,12-14,17-19H2,1-5H3/t20-,26-,27+,29-/m0/s1
• InChIKey: OYYXNACRLZAXQZ-JXWHJRSQSA-N
• XLogP: 4.38
• TPSA: 67.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-oxobutyl]benzonitrile?

The IUPAC name of 4-[(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-oxobutyl]benzonitrile (CID 148859125) is 4-[(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-oxobutyl]benzonitrile.

What is the SMILES notation for 4-[(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-oxobutyl]benzonitrile?

The canonical SMILES for 4-[(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-oxobutyl]benzonitrile is CC(=O)[C@H](Cc1ccc(C#N)cc1)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)[C@@H](C)C1.

What is the InChIKey of 4-[(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-oxobutyl]benzonitrile?

The InChIKey is OYYXNACRLZAXQZ-JXWHJRSQSA-N. The full InChI is InChI=1S/C31H38F2N4O2/c1-20-17-35(29(21(2)38)14-22-6-8-23(16-34)9-7-22)12-13-37(20)30(39)27-19-36(31(3,4)5)18-26(27)25-11-10-24(32)15-28(25)33/h6-11,15,20,26-27,29H,12-14,17-19H2,1-5H3/t20-,26-,27+,29-/m0/s1.

What are the key properties of 4-[(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-oxobutyl]benzonitrile?

4-[(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-oxobutyl]benzonitrile has a molecular weight of 536.67 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-oxobutyl]benzonitrile is sourced from PubChem (CID 148859125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).