(2S)-3-[6-acetyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxy-N-methylpropanamide

C34H30FN5O4 — CID 170066695

About (2S)-3-[6-acetyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxy-N-methylpropanamide

(2S)-3-[6-acetyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxy-N-methylpropanamide (PubChem CID 170066695) has the molecular formula C34H30FN5O4 and a molecular weight of 591.64 g/mol. Its IUPAC name is (2S)-3-[6-acetyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxy-N-methylpropanamide.

Molecular Properties

• Compound Name: (2S)-3-[6-acetyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxy-N-methylpropanamide
• PubChem CID: 170066695
• Molecular Formula: C34H30FN5O4
• Molecular Weight: 591.64 g/mol
• Exact Mass: 591.23
• IUPAC Name: (2S)-3-[6-acetyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxy-N-methylpropanamide
• SMILES: CNC(=O)[C@H](Cn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2)nc2ccc(C(C)=O)cc21)OC
• InChI: InChI=1S/C34H30FN5O4/c1-21(41)25-13-14-29-30(17-25)40(19-31(43-3)34(42)37-2)32(38-29)16-22-7-10-24(11-8-22)28-5-4-6-33(39-28)44-20-26-12-9-23(18-36)15-27(26)35/h4-15,17,31H,16,19-20H2,1-3H3,(H,37,42)/t31-/m0/s1
• InChIKey: UXPIZSLHEJCYBT-HKBQPEDESA-N
• XLogP: 5.24
• TPSA: 119.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.64
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[6-acetyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxy-N-methylpropanamide?

The IUPAC name of (2S)-3-[6-acetyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxy-N-methylpropanamide (CID 170066695) is (2S)-3-[6-acetyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxy-N-methylpropanamide.

What is the SMILES notation for (2S)-3-[6-acetyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxy-N-methylpropanamide?

The canonical SMILES for (2S)-3-[6-acetyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxy-N-methylpropanamide is CNC(=O)[C@H](Cn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2)nc2ccc(C(C)=O)cc21)OC.

What is the InChIKey of (2S)-3-[6-acetyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxy-N-methylpropanamide?

The InChIKey is UXPIZSLHEJCYBT-HKBQPEDESA-N. The full InChI is InChI=1S/C34H30FN5O4/c1-21(41)25-13-14-29-30(17-25)40(19-31(43-3)34(42)37-2)32(38-29)16-22-7-10-24(11-8-22)28-5-4-6-33(39-28)44-20-26-12-9-23(18-36)15-27(26)35/h4-15,17,31H,16,19-20H2,1-3H3,(H,37,42)/t31-/m0/s1.

What are the key properties of (2S)-3-[6-acetyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxy-N-methylpropanamide?

(2S)-3-[6-acetyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxy-N-methylpropanamide has a molecular weight of 591.64 g/mol, XLogP of 5.24, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[6-acetyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxy-N-methylpropanamide is sourced from PubChem (CID 170066695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).