N-methyl-4-[1-methyl-2-[3-thiophen-3-yl-4-(2,2,2-trifluoroethoxy)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide

C27H22F3N5O3S — CID 70921758

About N-methyl-4-[1-methyl-2-[3-thiophen-3-yl-4-(2,2,2-trifluoroethoxy)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide

N-methyl-4-[1-methyl-2-[3-thiophen-3-yl-4-(2,2,2-trifluoroethoxy)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide (PubChem CID 70921758) has the molecular formula C27H22F3N5O3S and a molecular weight of 553.57 g/mol. Its IUPAC name is N-methyl-4-[1-methyl-2-[3-thiophen-3-yl-4-(2,2,2-trifluoroethoxy)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-methyl-4-[1-methyl-2-[3-thiophen-3-yl-4-(2,2,2-trifluoroethoxy)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
• PubChem CID: 70921758
• Molecular Formula: C27H22F3N5O3S
• Molecular Weight: 553.57 g/mol
• Exact Mass: 553.14
• IUPAC Name: N-methyl-4-[1-methyl-2-[3-thiophen-3-yl-4-(2,2,2-trifluoroethoxy)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
• SMILES: CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(OCC(F)(F)F)c(-c4ccsc4)c2)n3C)ccn1
• InChI: InChI=1S/C27H22F3N5O3S/c1-31-25(36)22-13-19(7-9-32-22)38-18-4-5-23-21(12-18)34-26(35(23)2)33-17-3-6-24(37-15-27(28,29)30)20(11-17)16-8-10-39-14-16/h3-14H,15H2,1-2H3,(H,31,36)(H,33,34)
• InChIKey: CSZUXCSILVKMKN-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.57
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[1-methyl-2-[3-thiophen-3-yl-4-(2,2,2-trifluoroethoxy)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide?

The IUPAC name of N-methyl-4-[1-methyl-2-[3-thiophen-3-yl-4-(2,2,2-trifluoroethoxy)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide (CID 70921758) is N-methyl-4-[1-methyl-2-[3-thiophen-3-yl-4-(2,2,2-trifluoroethoxy)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide.

What is the SMILES notation for N-methyl-4-[1-methyl-2-[3-thiophen-3-yl-4-(2,2,2-trifluoroethoxy)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide?

The canonical SMILES for N-methyl-4-[1-methyl-2-[3-thiophen-3-yl-4-(2,2,2-trifluoroethoxy)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(OCC(F)(F)F)c(-c4ccsc4)c2)n3C)ccn1.

What is the InChIKey of N-methyl-4-[1-methyl-2-[3-thiophen-3-yl-4-(2,2,2-trifluoroethoxy)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide?

The InChIKey is CSZUXCSILVKMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5O3S/c1-31-25(36)22-13-19(7-9-32-22)38-18-4-5-23-21(12-18)34-26(35(23)2)33-17-3-6-24(37-15-27(28,29)30)20(11-17)16-8-10-39-14-16/h3-14H,15H2,1-2H3,(H,31,36)(H,33,34).

What are the key properties of N-methyl-4-[1-methyl-2-[3-thiophen-3-yl-4-(2,2,2-trifluoroethoxy)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide?

N-methyl-4-[1-methyl-2-[3-thiophen-3-yl-4-(2,2,2-trifluoroethoxy)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide has a molecular weight of 553.57 g/mol, XLogP of 6.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-4-[1-methyl-2-[3-thiophen-3-yl-4-(2,2,2-trifluoroethoxy)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide is sourced from PubChem (CID 70921758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).