1-[(2S)-2-[6-[(2R)-1-[4-[4-(2,6-difluorophenyl)piperazin-1-yl]-3,5-difluorophenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-1-one

C35H37F5N6O — CID 129196654

About 1-[(2S)-2-[6-[(2R)-1-[4-[4-(2,6-difluorophenyl)piperazin-1-yl]-3,5-difluorophenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-1-one

1-[(2S)-2-[6-[(2R)-1-[4-[4-(2,6-difluorophenyl)piperazin-1-yl]-3,5-difluorophenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-1-one (PubChem CID 129196654) has the molecular formula C35H37F5N6O and a molecular weight of 652.71 g/mol. Its IUPAC name is 1-[(2S)-2-[6-[(2R)-1-[4-[4-(2,6-difluorophenyl)piperazin-1-yl]-3,5-difluorophenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-[6-[(2R)-1-[4-[4-(2,6-difluorophenyl)piperazin-1-yl]-3,5-difluorophenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-1-one
• PubChem CID: 129196654
• Molecular Formula: C35H37F5N6O
• Molecular Weight: 652.71 g/mol
• Exact Mass: 652.29
• IUPAC Name: 1-[(2S)-2-[6-[(2R)-1-[4-[4-(2,6-difluorophenyl)piperazin-1-yl]-3,5-difluorophenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-1-one
• SMILES: CCCC(=O)N1CCC[C@H]1c1nc2cc(F)c([C@H]3CCCN3c3cc(F)c(N4CCN(c5c(F)cccc5F)CC4)c(F)c3)cc2[nH]1
• InChI: InChI=1S/C35H37F5N6O/c1-2-6-32(47)46-12-5-10-31(46)35-41-28-19-22(25(38)20-29(28)42-35)30-9-4-11-45(30)21-17-26(39)34(27(40)18-21)44-15-13-43(14-16-44)33-23(36)7-3-8-24(33)37/h3,7-8,17-20,30-31H,2,4-6,9-16H2,1H3,(H,41,42)/t30-,31+/m1/s1
• InChIKey: PLPKNOHFQKQGFR-JSOSNVBQSA-N
• XLogP: 7.39
• TPSA: 58.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.71
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[6-[(2R)-1-[4-[4-(2,6-difluorophenyl)piperazin-1-yl]-3,5-difluorophenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-1-one?

The IUPAC name of 1-[(2S)-2-[6-[(2R)-1-[4-[4-(2,6-difluorophenyl)piperazin-1-yl]-3,5-difluorophenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-1-one (CID 129196654) is 1-[(2S)-2-[6-[(2R)-1-[4-[4-(2,6-difluorophenyl)piperazin-1-yl]-3,5-difluorophenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-1-one.

What is the SMILES notation for 1-[(2S)-2-[6-[(2R)-1-[4-[4-(2,6-difluorophenyl)piperazin-1-yl]-3,5-difluorophenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-1-one?

The canonical SMILES for 1-[(2S)-2-[6-[(2R)-1-[4-[4-(2,6-difluorophenyl)piperazin-1-yl]-3,5-difluorophenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-1-one is CCCC(=O)N1CCC[C@H]1c1nc2cc(F)c([C@H]3CCCN3c3cc(F)c(N4CCN(c5c(F)cccc5F)CC4)c(F)c3)cc2[nH]1.

What is the InChIKey of 1-[(2S)-2-[6-[(2R)-1-[4-[4-(2,6-difluorophenyl)piperazin-1-yl]-3,5-difluorophenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-1-one?

The InChIKey is PLPKNOHFQKQGFR-JSOSNVBQSA-N. The full InChI is InChI=1S/C35H37F5N6O/c1-2-6-32(47)46-12-5-10-31(46)35-41-28-19-22(25(38)20-29(28)42-35)30-9-4-11-45(30)21-17-26(39)34(27(40)18-21)44-15-13-43(14-16-44)33-23(36)7-3-8-24(33)37/h3,7-8,17-20,30-31H,2,4-6,9-16H2,1H3,(H,41,42)/t30-,31+/m1/s1.

What are the key properties of 1-[(2S)-2-[6-[(2R)-1-[4-[4-(2,6-difluorophenyl)piperazin-1-yl]-3,5-difluorophenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-1-one?

1-[(2S)-2-[6-[(2R)-1-[4-[4-(2,6-difluorophenyl)piperazin-1-yl]-3,5-difluorophenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 652.71 g/mol, XLogP of 7.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[6-[(2R)-1-[4-[4-(2,6-difluorophenyl)piperazin-1-yl]-3,5-difluorophenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 129196654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).