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

C26H20F3N5O3 — CID 162260719

IUPACmethyl 2-[7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)C2
InChIInChI=1S/C26H20F3N5O3/c1-33-14-20(26(27,28)29)31-23(33)16-9-7-15(8-10-16)13-34-21(35)11-17-12-30-22(32-24(17)34)18-5-3-4-6-19(18)25(36)37-2/h3-10,12,14H,11,13H2,1-2H3
InChIKeyMGHWZFCJKAYXFZ-UHFFFAOYSA-N
MW507.47 g/mol
LogP4.44
Rot. Bonds5

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

methyl 2-[7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl]benzoate (PubChem CID 162260719) has the molecular formula C26H20F3N5O3 and a molecular weight of 507.47 g/mol. Its IUPAC name is methyl 2-[7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl]benzoate
PubChem CID162260719
Molecular FormulaC26H20F3N5O3
Molecular Weight507.47 g/mol
Exact Mass507.15
IUPAC Namemethyl 2-[7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)C2
InChIInChI=1S/C26H20F3N5O3/c1-33-14-20(26(27,28)29)31-23(33)16-9-7-15(8-10-16)13-34-21(35)11-17-12-30-22(32-24(17)34)18-5-3-4-6-19(18)25(36)37-2/h3-10,12,14H,11,13H2,1-2H3
InChIKeyMGHWZFCJKAYXFZ-UHFFFAOYSA-N
XLogP4.44
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.47
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl]benzoate?
The IUPAC name of methyl 2-[7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl]benzoate (CID 162260719) is methyl 2-[7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl]benzoate.
What is the SMILES notation for methyl 2-[7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl]benzoate?
The canonical SMILES for methyl 2-[7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl]benzoate is COC(=O)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)C2.
What is the InChIKey of methyl 2-[7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl]benzoate?
The InChIKey is MGHWZFCJKAYXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O3/c1-33-14-20(26(27,28)29)31-23(33)16-9-7-15(8-10-16)13-34-21(35)11-17-12-30-22(32-24(17)34)18-5-3-4-6-19(18)25(36)37-2/h3-10,12,14H,11,13H2,1-2H3.
What are the key properties of methyl 2-[7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl]benzoate?
methyl 2-[7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl]benzoate has a molecular weight of 507.47 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl]benzoate is sourced from PubChem (CID 162260719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).