5-[5-[2-[(2-aminoacetyl)amino]-4-pyridinyl]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide

C28H23F3N6O3S — CID 24953600

About 5-[5-[2-[(2-aminoacetyl)amino]-4-pyridinyl]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide

5-[5-[2-[(2-aminoacetyl)amino]-4-pyridinyl]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide (PubChem CID 24953600) has the molecular formula C28H23F3N6O3S and a molecular weight of 580.59 g/mol. Its IUPAC name is 5-[5-[2-[(2-aminoacetyl)amino]-4-pyridinyl]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[5-[2-[(2-aminoacetyl)amino]-4-pyridinyl]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
• PubChem CID: 24953600
• Molecular Formula: C28H23F3N6O3S
• Molecular Weight: 580.59 g/mol
• Exact Mass: 580.15
• IUPAC Name: 5-[5-[2-[(2-aminoacetyl)amino]-4-pyridinyl]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
• SMILES: C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(NC(=O)CN)c4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C28H23F3N6O3S/c1-15(18-4-2-3-5-19(18)28(29,30)31)40-22-12-25(41-26(22)27(33)39)37-14-35-20-10-16(6-7-21(20)37)17-8-9-34-23(11-17)36-24(38)13-32/h2-12,14-15H,13,32H2,1H3,(H2,33,39)(H,34,36,38)/t15-/m1/s1
• InChIKey: BZWCWFNTLAZSKW-OAHLLOKOSA-N
• XLogP: 5.30
• TPSA: 138.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.59
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-[(2-aminoacetyl)amino]-4-pyridinyl]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide?

The IUPAC name of 5-[5-[2-[(2-aminoacetyl)amino]-4-pyridinyl]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide (CID 24953600) is 5-[5-[2-[(2-aminoacetyl)amino]-4-pyridinyl]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide.

What is the SMILES notation for 5-[5-[2-[(2-aminoacetyl)amino]-4-pyridinyl]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide?

The canonical SMILES for 5-[5-[2-[(2-aminoacetyl)amino]-4-pyridinyl]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide is C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(NC(=O)CN)c4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F.

What is the InChIKey of 5-[5-[2-[(2-aminoacetyl)amino]-4-pyridinyl]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide?

The InChIKey is BZWCWFNTLAZSKW-OAHLLOKOSA-N. The full InChI is InChI=1S/C28H23F3N6O3S/c1-15(18-4-2-3-5-19(18)28(29,30)31)40-22-12-25(41-26(22)27(33)39)37-14-35-20-10-16(6-7-21(20)37)17-8-9-34-23(11-17)36-24(38)13-32/h2-12,14-15H,13,32H2,1H3,(H2,33,39)(H,34,36,38)/t15-/m1/s1.

What are the key properties of 5-[5-[2-[(2-aminoacetyl)amino]-4-pyridinyl]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide?

5-[5-[2-[(2-aminoacetyl)amino]-4-pyridinyl]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide has a molecular weight of 580.59 g/mol, XLogP of 5.30, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[2-[(2-aminoacetyl)amino]-4-pyridinyl]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide is sourced from PubChem (CID 24953600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).