(2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide

C30H28F3N5O2 — CID 165138419

About (2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 165138419) has the molecular formula C30H28F3N5O2 and a molecular weight of 547.58 g/mol. Its IUPAC name is (2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 165138419
• Molecular Formula: C30H28F3N5O2
• Molecular Weight: 547.58 g/mol
• Exact Mass: 547.22
• IUPAC Name: (2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide
• SMILES: O=C(N[C@@H](c1ccccc1)c1ccc(C2CC(F)(F)C2)cn1)[C@@H]1C[C@@H](F)CN1C(=O)Cn1cnc2ccccc21
• InChI: InChI=1S/C30H28F3N5O2/c31-22-12-26(38(16-22)27(39)17-37-18-35-23-8-4-5-9-25(23)37)29(40)36-28(19-6-2-1-3-7-19)24-11-10-20(15-34-24)21-13-30(32,33)14-21/h1-11,15,18,21-22,26,28H,12-14,16-17H2,(H,36,40)/t22-,26+,28+/m1/s1
• InChIKey: WSZWZVMHZAPIOP-ZEZZXZOMSA-N
• XLogP: 4.79
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.58
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide (CID 165138419) is (2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide is O=C(N[C@@H](c1ccccc1)c1ccc(C2CC(F)(F)C2)cn1)[C@@H]1C[C@@H](F)CN1C(=O)Cn1cnc2ccccc21.

What is the InChIKey of (2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is WSZWZVMHZAPIOP-ZEZZXZOMSA-N. The full InChI is InChI=1S/C30H28F3N5O2/c31-22-12-26(38(16-22)27(39)17-37-18-35-23-8-4-5-9-25(23)37)29(40)36-28(19-6-2-1-3-7-19)24-11-10-20(15-34-24)21-13-30(32,33)14-21/h1-11,15,18,21-22,26,28H,12-14,16-17H2,(H,36,40)/t22-,26+,28+/m1/s1.

What are the key properties of (2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide?

(2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 547.58 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 165138419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).