3-[6-(2-amino-4-pyridinyl)-1H-benzimidazol-2-yl]-N-(2-methylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid

C₂₈H₂₈F₃N₅O₄ — CID 117075954

About 3-[6-(2-amino-4-pyridinyl)-1H-benzimidazol-2-yl]-N-(2-methylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid

3-[6-(2-amino-4-pyridinyl)-1H-benzimidazol-2-yl]-N-(2-methylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 117075954) has the molecular formula C₂₈H₂₈F₃N₅O₄ and a molecular weight of 555.56 g/mol. Its IUPAC name is 3-[6-(2-amino-4-pyridinyl)-1H-benzimidazol-2-yl]-N-(2-methylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[6-(2-amino-4-pyridinyl)-1H-benzimidazol-2-yl]-N-(2-methylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 117075954
• Molecular Formula: C₂₈H₂₈F₃N₅O₄
• Molecular Weight: 555.56 g/mol
• Exact Mass: 555.21
• IUPAC Name: 3-[6-(2-amino-4-pyridinyl)-1H-benzimidazol-2-yl]-N-(2-methylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)CNC(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)c4)cc3[nH]1)CO2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H27N5O2.C2HF3O2/c1-15(2)13-29-26(32)18-4-6-23-19(9-18)10-20(14-33-23)25-30-21-5-3-16(11-22(21)31-25)17-7-8-28-24(27)12-17;3-2(4,5)1(6)7/h3-9,11-12,15,20H,10,13-14H2,1-2H3,(H2,27,28)(H,29,32)(H,30,31);(H,6,7)
• InChIKey: MPAAHIROFPTKKY-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 143.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.56
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-amino-4-pyridinyl)-1H-benzimidazol-2-yl]-N-(2-methylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[6-(2-amino-4-pyridinyl)-1H-benzimidazol-2-yl]-N-(2-methylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid (CID 117075954) is 3-[6-(2-amino-4-pyridinyl)-1H-benzimidazol-2-yl]-N-(2-methylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[6-(2-amino-4-pyridinyl)-1H-benzimidazol-2-yl]-N-(2-methylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[6-(2-amino-4-pyridinyl)-1H-benzimidazol-2-yl]-N-(2-methylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid is CC(C)CNC(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)c4)cc3[nH]1)CO2.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[6-(2-amino-4-pyridinyl)-1H-benzimidazol-2-yl]-N-(2-methylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is MPAAHIROFPTKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2.C2HF3O2/c1-15(2)13-29-26(32)18-4-6-23-19(9-18)10-20(14-33-23)25-30-21-5-3-16(11-22(21)31-25)17-7-8-28-24(27)12-17;3-2(4,5)1(6)7/h3-9,11-12,15,20H,10,13-14H2,1-2H3,(H2,27,28)(H,29,32)(H,30,31);(H,6,7).

What are the key properties of 3-[6-(2-amino-4-pyridinyl)-1H-benzimidazol-2-yl]-N-(2-methylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid?

3-[6-(2-amino-4-pyridinyl)-1H-benzimidazol-2-yl]-N-(2-methylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 555.56 g/mol, XLogP of 4.94, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(2-amino-4-pyridinyl)-1H-benzimidazol-2-yl]-N-(2-methylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117075954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 117075954 — identifiers, structure, computed properties (public domain)

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