7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C26H20F6N6O2 — CID 160846757

About 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 160846757) has the molecular formula C26H20F6N6O2 and a molecular weight of 562.47 g/mol. Its IUPAC name is 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 160846757
• Molecular Formula: C26H20F6N6O2
• Molecular Weight: 562.47 g/mol
• Exact Mass: 562.16
• IUPAC Name: 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CC(Oc1ncccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)C2)C(F)(F)F
• InChI: InChI=1S/C26H20F6N6O2/c1-14(25(27,28)29)40-24-18(4-3-9-33-24)21-34-11-17-10-20(39)38(23(17)36-21)12-15-5-7-16(8-6-15)22-35-19(13-37(22)2)26(30,31)32/h3-9,11,13-14H,10,12H2,1-2H3
• InChIKey: WOOZJZHXCILPHX-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 86.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.47
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 160846757) is 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is CC(Oc1ncccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)C2)C(F)(F)F.

What is the InChIKey of 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is WOOZJZHXCILPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F6N6O2/c1-14(25(27,28)29)40-24-18(4-3-9-33-24)21-34-11-17-10-20(39)38(23(17)36-21)12-15-5-7-16(8-6-15)22-35-19(13-37(22)2)26(30,31)32/h3-9,11,13-14H,10,12H2,1-2H3.

What are the key properties of 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 562.47 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 160846757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).