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

C26H21F6N7O — CID 158113583

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

2-[2-[methyl(2,2,2-trifluoroethyl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 158113583) has the molecular formula C26H21F6N7O and a molecular weight of 561.49 g/mol. Its IUPAC name is 2-[2-[methyl(2,2,2-trifluoroethyl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 2-[2-[methyl(2,2,2-trifluoroethyl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 158113583
• Molecular Formula: C26H21F6N7O
• Molecular Weight: 561.49 g/mol
• Exact Mass: 561.17
• IUPAC Name: 2-[2-[methyl(2,2,2-trifluoroethyl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CN(CC(F)(F)F)c1ncccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)C2
• InChI: InChI=1S/C26H21F6N7O/c1-37-13-19(26(30,31)32)35-22(37)16-7-5-15(6-8-16)12-39-20(40)10-17-11-34-21(36-23(17)39)18-4-3-9-33-24(18)38(2)14-25(27,28)29/h3-9,11,13H,10,12,14H2,1-2H3
• InChIKey: UXLFWDYFJFQUAM-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 80.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.49
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[2-[methyl(2,2,2-trifluoroethyl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 158113583) is 2-[2-[methyl(2,2,2-trifluoroethyl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

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

The canonical SMILES for 2-[2-[methyl(2,2,2-trifluoroethyl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is CN(CC(F)(F)F)c1ncccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)C2.

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

The InChIKey is UXLFWDYFJFQUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F6N7O/c1-37-13-19(26(30,31)32)35-22(37)16-7-5-15(6-8-16)12-39-20(40)10-17-11-34-21(36-23(17)39)18-4-3-9-33-24(18)38(2)14-25(27,28)29/h3-9,11,13H,10,12,14H2,1-2H3.

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

2-[2-[methyl(2,2,2-trifluoroethyl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 561.49 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[methyl(2,2,2-trifluoroethyl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 158113583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).