2-[[4-[1-[5-carbamoyl-4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazol-5-yl]-2-pyridinyl]amino]ethyl-methylcarbamic acid

C30H27F3N6O4S — CID 68695862

About 2-[[4-[1-[5-carbamoyl-4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazol-5-yl]-2-pyridinyl]amino]ethyl-methylcarbamic acid

2-[[4-[1-[5-carbamoyl-4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazol-5-yl]-2-pyridinyl]amino]ethyl-methylcarbamic acid (PubChem CID 68695862) has the molecular formula C30H27F3N6O4S and a molecular weight of 624.65 g/mol. Its IUPAC name is 2-[[4-[1-[5-carbamoyl-4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazol-5-yl]-2-pyridinyl]amino]ethyl-methylcarbamic acid.

Molecular Properties

• Compound Name: 2-[[4-[1-[5-carbamoyl-4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazol-5-yl]-2-pyridinyl]amino]ethyl-methylcarbamic acid
• PubChem CID: 68695862
• Molecular Formula: C30H27F3N6O4S
• Molecular Weight: 624.65 g/mol
• Exact Mass: 624.18
• IUPAC Name: 2-[[4-[1-[5-carbamoyl-4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazol-5-yl]-2-pyridinyl]amino]ethyl-methylcarbamic acid
• SMILES: C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(NCCN(C)C(=O)O)c4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C30H27F3N6O4S/c1-17(20-5-3-4-6-21(20)30(31,32)33)43-24-15-26(44-27(24)28(34)40)39-16-37-22-13-18(7-8-23(22)39)19-9-10-35-25(14-19)36-11-12-38(2)29(41)42/h3-10,13-17H,11-12H2,1-2H3,(H2,34,40)(H,35,36)(H,41,42)/t17-/m1/s1
• InChIKey: CPXUMTZJTPTQBK-QGZVFWFLSA-N
• XLogP: 6.43
• TPSA: 135.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.65
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-[5-carbamoyl-4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazol-5-yl]-2-pyridinyl]amino]ethyl-methylcarbamic acid?

The IUPAC name of 2-[[4-[1-[5-carbamoyl-4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazol-5-yl]-2-pyridinyl]amino]ethyl-methylcarbamic acid (CID 68695862) is 2-[[4-[1-[5-carbamoyl-4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazol-5-yl]-2-pyridinyl]amino]ethyl-methylcarbamic acid.

What is the SMILES notation for 2-[[4-[1-[5-carbamoyl-4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazol-5-yl]-2-pyridinyl]amino]ethyl-methylcarbamic acid?

The canonical SMILES for 2-[[4-[1-[5-carbamoyl-4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazol-5-yl]-2-pyridinyl]amino]ethyl-methylcarbamic acid is C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(NCCN(C)C(=O)O)c4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F.

What is the InChIKey of 2-[[4-[1-[5-carbamoyl-4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazol-5-yl]-2-pyridinyl]amino]ethyl-methylcarbamic acid?

The InChIKey is CPXUMTZJTPTQBK-QGZVFWFLSA-N. The full InChI is InChI=1S/C30H27F3N6O4S/c1-17(20-5-3-4-6-21(20)30(31,32)33)43-24-15-26(44-27(24)28(34)40)39-16-37-22-13-18(7-8-23(22)39)19-9-10-35-25(14-19)36-11-12-38(2)29(41)42/h3-10,13-17H,11-12H2,1-2H3,(H2,34,40)(H,35,36)(H,41,42)/t17-/m1/s1.

What are the key properties of 2-[[4-[1-[5-carbamoyl-4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazol-5-yl]-2-pyridinyl]amino]ethyl-methylcarbamic acid?

2-[[4-[1-[5-carbamoyl-4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazol-5-yl]-2-pyridinyl]amino]ethyl-methylcarbamic acid has a molecular weight of 624.65 g/mol, XLogP of 6.43, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[1-[5-carbamoyl-4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazol-5-yl]-2-pyridinyl]amino]ethyl-methylcarbamic acid is sourced from PubChem (CID 68695862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).