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

C24H17F5N6O2 — CID 158612514

IUPAC2-[2-(difluoromethoxy)-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(-c4cccnc4OC(F)F)nc32)cc1
InChIInChI=1S/C24H17F5N6O2/c1-34-12-17(24(27,28)29)32-20(34)14-6-4-13(5-7-14)11-35-18(36)9-15-10-31-19(33-21(15)35)16-3-2-8-30-22(16)37-23(25)26/h2-8,10,12,23H,9,11H2,1H3
InChIKeySRQOJOLWJPXNKY-UHFFFAOYSA-N
MW516.43 g/mol
LogP4.65
Rot. Bonds6

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

2-[2-(difluoromethoxy)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 158612514) has the molecular formula C24H17F5N6O2 and a molecular weight of 516.43 g/mol. Its IUPAC name is 2-[2-(difluoromethoxy)-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-(difluoromethoxy)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID158612514
Molecular FormulaC24H17F5N6O2
Molecular Weight516.43 g/mol
Exact Mass516.13
IUPAC Name2-[2-(difluoromethoxy)-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(-c4cccnc4OC(F)F)nc32)cc1
InChIInChI=1S/C24H17F5N6O2/c1-34-12-17(24(27,28)29)32-20(34)14-6-4-13(5-7-14)11-35-18(36)9-15-10-31-19(33-21(15)35)16-3-2-8-30-22(16)37-23(25)26/h2-8,10,12,23H,9,11H2,1H3
InChIKeySRQOJOLWJPXNKY-UHFFFAOYSA-N
XLogP4.65
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.43
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethoxy)-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-(difluoromethoxy)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 158612514) is 2-[2-(difluoromethoxy)-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-(difluoromethoxy)-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-(difluoromethoxy)-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(-c4cccnc4OC(F)F)nc32)cc1.
What is the InChIKey of 2-[2-(difluoromethoxy)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is SRQOJOLWJPXNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F5N6O2/c1-34-12-17(24(27,28)29)32-20(34)14-6-4-13(5-7-14)11-35-18(36)9-15-10-31-19(33-21(15)35)16-3-2-8-30-22(16)37-23(25)26/h2-8,10,12,23H,9,11H2,1H3.
What are the key properties of 2-[2-(difluoromethoxy)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
2-[2-(difluoromethoxy)-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 516.43 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethoxy)-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 158612514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).