6-[3-(trifluoromethyl)phenyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3H-pyrrolo[3,2-b]pyridin-2-one

C21H13F6N3O — CID 159946622

IUPAC6-[3-(trifluoromethyl)phenyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3H-pyrrolo[3,2-b]pyridin-2-one
SMILESO=C1Cc2ncc(-c3cccc(C(F)(F)F)c3)cc2N1Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C21H13F6N3O/c22-20(23,24)15-3-1-2-13(6-15)14-7-17-16(28-10-14)8-19(31)30(17)11-12-4-5-18(29-9-12)21(25,26)27/h1-7,9-10H,8,11H2
InChIKeyOBOMBRDQAUHRKV-UHFFFAOYSA-N
MW437.34 g/mol
LogP5.27
Rot. Bonds3

About 6-[3-(trifluoromethyl)phenyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3H-pyrrolo[3,2-b]pyridin-2-one

6-[3-(trifluoromethyl)phenyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3H-pyrrolo[3,2-b]pyridin-2-one (PubChem CID 159946622) has the molecular formula C21H13F6N3O and a molecular weight of 437.34 g/mol. Its IUPAC name is 6-[3-(trifluoromethyl)phenyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3H-pyrrolo[3,2-b]pyridin-2-one.

Molecular Properties

Compound Name6-[3-(trifluoromethyl)phenyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3H-pyrrolo[3,2-b]pyridin-2-one
PubChem CID159946622
Molecular FormulaC21H13F6N3O
Molecular Weight437.34 g/mol
Exact Mass437.10
IUPAC Name6-[3-(trifluoromethyl)phenyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3H-pyrrolo[3,2-b]pyridin-2-one
SMILESO=C1Cc2ncc(-c3cccc(C(F)(F)F)c3)cc2N1Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C21H13F6N3O/c22-20(23,24)15-3-1-2-13(6-15)14-7-17-16(28-10-14)8-19(31)30(17)11-12-4-5-18(29-9-12)21(25,26)27/h1-7,9-10H,8,11H2
InChIKeyOBOMBRDQAUHRKV-UHFFFAOYSA-N
XLogP5.27
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.34
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(trifluoromethyl)phenyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3H-pyrrolo[3,2-b]pyridin-2-one?
The IUPAC name of 6-[3-(trifluoromethyl)phenyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3H-pyrrolo[3,2-b]pyridin-2-one (CID 159946622) is 6-[3-(trifluoromethyl)phenyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3H-pyrrolo[3,2-b]pyridin-2-one.
What is the SMILES notation for 6-[3-(trifluoromethyl)phenyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3H-pyrrolo[3,2-b]pyridin-2-one?
The canonical SMILES for 6-[3-(trifluoromethyl)phenyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3H-pyrrolo[3,2-b]pyridin-2-one is O=C1Cc2ncc(-c3cccc(C(F)(F)F)c3)cc2N1Cc1ccc(C(F)(F)F)nc1.
What is the InChIKey of 6-[3-(trifluoromethyl)phenyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3H-pyrrolo[3,2-b]pyridin-2-one?
The InChIKey is OBOMBRDQAUHRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F6N3O/c22-20(23,24)15-3-1-2-13(6-15)14-7-17-16(28-10-14)8-19(31)30(17)11-12-4-5-18(29-9-12)21(25,26)27/h1-7,9-10H,8,11H2.
What are the key properties of 6-[3-(trifluoromethyl)phenyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3H-pyrrolo[3,2-b]pyridin-2-one?
6-[3-(trifluoromethyl)phenyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3H-pyrrolo[3,2-b]pyridin-2-one has a molecular weight of 437.34 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(trifluoromethyl)phenyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3H-pyrrolo[3,2-b]pyridin-2-one is sourced from PubChem (CID 159946622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).