3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyridin-2-one

C19H17F3N6O2 — CID 135681854

About 3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyridin-2-one

3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyridin-2-one (PubChem CID 135681854) has the molecular formula C19H17F3N6O2 and a molecular weight of 418.38 g/mol. Its IUPAC name is 3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyridin-2-one
• PubChem CID: 135681854
• Molecular Formula: C19H17F3N6O2
• Molecular Weight: 418.38 g/mol
• Exact Mass: 418.14
• IUPAC Name: 3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyridin-2-one
• SMILES: Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(O)C(F)(F)F)cc[nH]c3=O)nc12
• InChI: InChI=1S/C19H17F3N6O2/c1-10-6-11(28-5-4-23-9-28)7-13-16(10)27-17(26-13)15-12(2-3-24-18(15)30)25-8-14(29)19(20,21)22/h2-7,9,14,29H,8H2,1H3,(H,26,27)(H2,24,25,30)
• InChIKey: WJQRYPMFOHFWTN-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 111.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.38
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyridin-2-one?

The IUPAC name of 3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyridin-2-one (CID 135681854) is 3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyridin-2-one.

What is the SMILES notation for 3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyridin-2-one?

The canonical SMILES for 3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyridin-2-one is Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(O)C(F)(F)F)cc[nH]c3=O)nc12.

What is the InChIKey of 3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyridin-2-one?

The InChIKey is WJQRYPMFOHFWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6O2/c1-10-6-11(28-5-4-23-9-28)7-13-16(10)27-17(26-13)15-12(2-3-24-18(15)30)25-8-14(29)19(20,21)22/h2-7,9,14,29H,8H2,1H3,(H,26,27)(H2,24,25,30).

What are the key properties of 3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyridin-2-one?

3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyridin-2-one has a molecular weight of 418.38 g/mol, XLogP of 2.75, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyridin-2-one is sourced from PubChem (CID 135681854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).