2-[(3,5-dichloro-4-pyridinyl)amino]-N-[6-(difluoromethyl)-2-pyridinyl]-6-(2,2,2-trifluoroethoxy)-3H-benzimidazole-5-carboxamide

C21H13Cl2F5N6O2 — CID 45254242

About 2-[(3,5-dichloro-4-pyridinyl)amino]-N-[6-(difluoromethyl)-2-pyridinyl]-6-(2,2,2-trifluoroethoxy)-3H-benzimidazole-5-carboxamide

2-[(3,5-dichloro-4-pyridinyl)amino]-N-[6-(difluoromethyl)-2-pyridinyl]-6-(2,2,2-trifluoroethoxy)-3H-benzimidazole-5-carboxamide (PubChem CID 45254242) has the molecular formula C21H13Cl2F5N6O2 and a molecular weight of 547.27 g/mol. Its IUPAC name is 2-[(3,5-dichloro-4-pyridinyl)amino]-N-[6-(difluoromethyl)-2-pyridinyl]-6-(2,2,2-trifluoroethoxy)-3H-benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(3,5-dichloro-4-pyridinyl)amino]-N-[6-(difluoromethyl)-2-pyridinyl]-6-(2,2,2-trifluoroethoxy)-3H-benzimidazole-5-carboxamide
• PubChem CID: 45254242
• Molecular Formula: C21H13Cl2F5N6O2
• Molecular Weight: 547.27 g/mol
• Exact Mass: 546.04
• IUPAC Name: 2-[(3,5-dichloro-4-pyridinyl)amino]-N-[6-(difluoromethyl)-2-pyridinyl]-6-(2,2,2-trifluoroethoxy)-3H-benzimidazole-5-carboxamide
• SMILES: O=C(Nc1cccc(C(F)F)n1)c1cc2[nH]c(Nc3c(Cl)cncc3Cl)nc2cc1OCC(F)(F)F
• InChI: InChI=1S/C21H13Cl2F5N6O2/c22-10-6-29-7-11(23)17(10)34-20-31-13-4-9(15(5-14(13)32-20)36-8-21(26,27)28)19(35)33-16-3-1-2-12(30-16)18(24)25/h1-7,18H,8H2,(H,30,33,35)(H2,29,31,32,34)
• InChIKey: UYWRFYHKQRMUPP-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 104.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.27
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichloro-4-pyridinyl)amino]-N-[6-(difluoromethyl)-2-pyridinyl]-6-(2,2,2-trifluoroethoxy)-3H-benzimidazole-5-carboxamide?

The IUPAC name of 2-[(3,5-dichloro-4-pyridinyl)amino]-N-[6-(difluoromethyl)-2-pyridinyl]-6-(2,2,2-trifluoroethoxy)-3H-benzimidazole-5-carboxamide (CID 45254242) is 2-[(3,5-dichloro-4-pyridinyl)amino]-N-[6-(difluoromethyl)-2-pyridinyl]-6-(2,2,2-trifluoroethoxy)-3H-benzimidazole-5-carboxamide.

What is the SMILES notation for 2-[(3,5-dichloro-4-pyridinyl)amino]-N-[6-(difluoromethyl)-2-pyridinyl]-6-(2,2,2-trifluoroethoxy)-3H-benzimidazole-5-carboxamide?

The canonical SMILES for 2-[(3,5-dichloro-4-pyridinyl)amino]-N-[6-(difluoromethyl)-2-pyridinyl]-6-(2,2,2-trifluoroethoxy)-3H-benzimidazole-5-carboxamide is O=C(Nc1cccc(C(F)F)n1)c1cc2[nH]c(Nc3c(Cl)cncc3Cl)nc2cc1OCC(F)(F)F.

What is the InChIKey of 2-[(3,5-dichloro-4-pyridinyl)amino]-N-[6-(difluoromethyl)-2-pyridinyl]-6-(2,2,2-trifluoroethoxy)-3H-benzimidazole-5-carboxamide?

The InChIKey is UYWRFYHKQRMUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2F5N6O2/c22-10-6-29-7-11(23)17(10)34-20-31-13-4-9(15(5-14(13)32-20)36-8-21(26,27)28)19(35)33-16-3-1-2-12(30-16)18(24)25/h1-7,18H,8H2,(H,30,33,35)(H2,29,31,32,34).

What are the key properties of 2-[(3,5-dichloro-4-pyridinyl)amino]-N-[6-(difluoromethyl)-2-pyridinyl]-6-(2,2,2-trifluoroethoxy)-3H-benzimidazole-5-carboxamide?

2-[(3,5-dichloro-4-pyridinyl)amino]-N-[6-(difluoromethyl)-2-pyridinyl]-6-(2,2,2-trifluoroethoxy)-3H-benzimidazole-5-carboxamide has a molecular weight of 547.27 g/mol, XLogP of 6.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,5-dichloro-4-pyridinyl)amino]-N-[6-(difluoromethyl)-2-pyridinyl]-6-(2,2,2-trifluoroethoxy)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 45254242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).