(3R)-1-[(2S)-2-[6-[(2S)-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxybutan-1-one

C31H40FN5O2 — CID 137410855

About (3R)-1-[(2S)-2-[6-[(2S)-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxybutan-1-one

(3R)-1-[(2S)-2-[6-[(2S)-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxybutan-1-one (PubChem CID 137410855) has the molecular formula C31H40FN5O2 and a molecular weight of 533.69 g/mol. Its IUPAC name is (3R)-1-[(2S)-2-[6-[(2S)-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxybutan-1-one.

Molecular Properties

• Compound Name: (3R)-1-[(2S)-2-[6-[(2S)-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxybutan-1-one
• PubChem CID: 137410855
• Molecular Formula: C31H40FN5O2
• Molecular Weight: 533.69 g/mol
• Exact Mass: 533.32
• IUPAC Name: (3R)-1-[(2S)-2-[6-[(2S)-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxybutan-1-one
• SMILES: CO[C@H](C)CC(=O)N1CCC[C@H]1c1nc2ccc([C@@H]3CCCN3c3ccc(N4CCCCC4)c(F)c3)cc2[nH]1
• InChI: InChI=1S/C31H40FN5O2/c1-21(39-2)18-30(38)37-17-7-9-29(37)31-33-25-12-10-22(19-26(25)34-31)27-8-6-16-36(27)23-11-13-28(24(32)20-23)35-14-4-3-5-15-35/h10-13,19-21,27,29H,3-9,14-18H2,1-2H3,(H,33,34)/t21-,27+,29+/m1/s1
• InChIKey: WHBUUFDRBQAEAW-LJQNWDROSA-N
• XLogP: 6.12
• TPSA: 64.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.69
LogP ≤ 5	6.12
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 (3R)-1-[(2S)-2-[6-[(2S)-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxybutan-1-one?

The IUPAC name of (3R)-1-[(2S)-2-[6-[(2S)-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxybutan-1-one (CID 137410855) is (3R)-1-[(2S)-2-[6-[(2S)-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxybutan-1-one.

What is the SMILES notation for (3R)-1-[(2S)-2-[6-[(2S)-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxybutan-1-one?

The canonical SMILES for (3R)-1-[(2S)-2-[6-[(2S)-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxybutan-1-one is CO[C@H](C)CC(=O)N1CCC[C@H]1c1nc2ccc([C@@H]3CCCN3c3ccc(N4CCCCC4)c(F)c3)cc2[nH]1.

What is the InChIKey of (3R)-1-[(2S)-2-[6-[(2S)-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxybutan-1-one?

The InChIKey is WHBUUFDRBQAEAW-LJQNWDROSA-N. The full InChI is InChI=1S/C31H40FN5O2/c1-21(39-2)18-30(38)37-17-7-9-29(37)31-33-25-12-10-22(19-26(25)34-31)27-8-6-16-36(27)23-11-13-28(24(32)20-23)35-14-4-3-5-15-35/h10-13,19-21,27,29H,3-9,14-18H2,1-2H3,(H,33,34)/t21-,27+,29+/m1/s1.

What are the key properties of (3R)-1-[(2S)-2-[6-[(2S)-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxybutan-1-one?

(3R)-1-[(2S)-2-[6-[(2S)-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxybutan-1-one has a molecular weight of 533.69 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[(2S)-2-[6-[(2S)-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxybutan-1-one is sourced from PubChem (CID 137410855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).