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

C26H21F4N7O — CID 158869371

IUPAC2-[2-(3-fluoroazetidin-1-yl)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(CN2C(=O)Cc3cnc(-c4cccnc4N4CC(F)C4)nc32)cc1
InChIInChI=1S/C26H21F4N7O/c1-35-14-20(26(28,29)30)33-23(35)16-6-4-15(5-7-16)11-37-21(38)9-17-10-32-22(34-24(17)37)19-3-2-8-31-25(19)36-12-18(27)13-36/h2-8,10,14,18H,9,11-13H2,1H3
InChIKeyVGUKSYJZYTZFEI-UHFFFAOYSA-N
MW523.49 g/mol
LogP4.21
Rot. Bonds5

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

2-[2-(3-fluoroazetidin-1-yl)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 158869371) has the molecular formula C26H21F4N7O and a molecular weight of 523.49 g/mol. Its IUPAC name is 2-[2-(3-fluoroazetidin-1-yl)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(3-fluoroazetidin-1-yl)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID158869371
Molecular FormulaC26H21F4N7O
Molecular Weight523.49 g/mol
Exact Mass523.17
IUPAC Name2-[2-(3-fluoroazetidin-1-yl)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(CN2C(=O)Cc3cnc(-c4cccnc4N4CC(F)C4)nc32)cc1
InChIInChI=1S/C26H21F4N7O/c1-35-14-20(26(28,29)30)33-23(35)16-6-4-15(5-7-16)11-37-21(38)9-17-10-32-22(34-24(17)37)19-3-2-8-31-25(19)36-12-18(27)13-36/h2-8,10,14,18H,9,11-13H2,1H3
InChIKeyVGUKSYJZYTZFEI-UHFFFAOYSA-N
XLogP4.21
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.49
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluoroazetidin-1-yl)-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-(3-fluoroazetidin-1-yl)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 158869371) is 2-[2-(3-fluoroazetidin-1-yl)-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-(3-fluoroazetidin-1-yl)-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-(3-fluoroazetidin-1-yl)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is Cn1cc(C(F)(F)F)nc1-c1ccc(CN2C(=O)Cc3cnc(-c4cccnc4N4CC(F)C4)nc32)cc1.
What is the InChIKey of 2-[2-(3-fluoroazetidin-1-yl)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is VGUKSYJZYTZFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N7O/c1-35-14-20(26(28,29)30)33-23(35)16-6-4-15(5-7-16)11-37-21(38)9-17-10-32-22(34-24(17)37)19-3-2-8-31-25(19)36-12-18(27)13-36/h2-8,10,14,18H,9,11-13H2,1H3.
What are the key properties of 2-[2-(3-fluoroazetidin-1-yl)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
2-[2-(3-fluoroazetidin-1-yl)-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 523.49 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluoroazetidin-1-yl)-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 158869371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).