azane;bis(N-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide);2,5-dichloropyridine

C45H32Cl4F6N12O2 — CID 157367773

About azane;bis(N-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide);2,5-dichloropyridine

azane;bis(N-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide);2,5-dichloropyridine (PubChem CID 157367773) has the molecular formula C45H32Cl4F6N12O2 and a molecular weight of 1028.63 g/mol. Its IUPAC name is azane;bis(N-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide);2,5-dichloropyridine.

Molecular Properties

• Compound Name: azane;bis(N-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide);2,5-dichloropyridine
• PubChem CID: 157367773
• Molecular Formula: C45H32Cl4F6N12O2
• Molecular Weight: 1028.63 g/mol
• Exact Mass: 1026.14
• IUPAC Name: azane;bis(N-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide);2,5-dichloropyridine
• SMILES: Cc1nc(C(F)(F)F)ccc1C(=O)Nc1cc(-c2nc3ccccc3[nH]2)c(Cl)cn1.Cc1nc(C(F)(F)F)ccc1C(=O)Nc1cc(-c2nc3ccccc3[nH]2)c(Cl)cn1.Clc1ccc(Cl)nc1.N
• InChI: InChI=1S/2C20H13ClF3N5O.C5H3Cl2N.H3N/c2*1-10-11(6-7-16(26-10)20(22,23)24)19(30)29-17-8-12(13(21)9-25-17)18-27-14-4-2-3-5-15(14)28-18;6-4-1-2-5(7)8-3-4;/h2*2-9H,1H3,(H,27,28)(H,25,29,30);1-3H;1H3
• InChIKey: PYAGVNBOGYDIRD-UHFFFAOYSA-N
• XLogP: 13.06
• TPSA: 215.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1028.63
LogP ≤ 5	13.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azane;bis(N-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide);2,5-dichloropyridine?

The IUPAC name of azane;bis(N-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide);2,5-dichloropyridine (CID 157367773) is azane;bis(N-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide);2,5-dichloropyridine.

What is the SMILES notation for azane;bis(N-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide);2,5-dichloropyridine?

The canonical SMILES for azane;bis(N-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide);2,5-dichloropyridine is Cc1nc(C(F)(F)F)ccc1C(=O)Nc1cc(-c2nc3ccccc3[nH]2)c(Cl)cn1.Cc1nc(C(F)(F)F)ccc1C(=O)Nc1cc(-c2nc3ccccc3[nH]2)c(Cl)cn1.Clc1ccc(Cl)nc1.N.

What is the InChIKey of azane;bis(N-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide);2,5-dichloropyridine?

The InChIKey is PYAGVNBOGYDIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H13ClF3N5O.C5H3Cl2N.H3N/c2*1-10-11(6-7-16(26-10)20(22,23)24)19(30)29-17-8-12(13(21)9-25-17)18-27-14-4-2-3-5-15(14)28-18;6-4-1-2-5(7)8-3-4;/h2*2-9H,1H3,(H,27,28)(H,25,29,30);1-3H;1H3.

What are the key properties of azane;bis(N-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide);2,5-dichloropyridine?

azane;bis(N-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide);2,5-dichloropyridine has a molecular weight of 1028.63 g/mol, XLogP of 13.06, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for azane;bis(N-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide);2,5-dichloropyridine is sourced from PubChem (CID 157367773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).