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

C30H27F3N6O3S — CID 24953599

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

5-[5-[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide (PubChem CID 24953599) has the molecular formula C30H27F3N6O3S and a molecular weight of 608.65 g/mol. Its IUPAC name is 5-[5-[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[5-[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
• PubChem CID: 24953599
• Molecular Formula: C30H27F3N6O3S
• Molecular Weight: 608.65 g/mol
• Exact Mass: 608.18
• IUPAC Name: 5-[5-[2-[[2-(dimethylamino)acetyl]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(C)C)c4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C30H27F3N6O3S/c1-17(20-6-4-5-7-21(20)30(31,32)33)42-24-14-27(43-28(24)29(34)41)39-16-36-22-12-18(8-9-23(22)39)19-10-11-35-25(13-19)37-26(40)15-38(2)3/h4-14,16-17H,15H2,1-3H3,(H2,34,41)(H,35,37,40)/t17-/m1/s1
• InChIKey: YCXNFIRHHFJGNV-QGZVFWFLSA-N
• XLogP: 5.91
• TPSA: 115.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.65
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[5-[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide (CID 24953599) is 5-[5-[2-[[2-(dimethylamino)acetyl]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-(dimethylamino)acetyl]amino]-4-pyridinyl]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide?

The canonical SMILES for 5-[5-[2-[[2-(dimethylamino)acetyl]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(C)C)c4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F.

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

The InChIKey is YCXNFIRHHFJGNV-QGZVFWFLSA-N. The full InChI is InChI=1S/C30H27F3N6O3S/c1-17(20-6-4-5-7-21(20)30(31,32)33)42-24-14-27(43-28(24)29(34)41)39-16-36-22-12-18(8-9-23(22)39)19-10-11-35-25(13-19)37-26(40)15-38(2)3/h4-14,16-17H,15H2,1-3H3,(H2,34,41)(H,35,37,40)/t17-/m1/s1.

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

5-[5-[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide has a molecular weight of 608.65 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide is sourced from PubChem (CID 24953599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).