2-(5-methoxy-3-pyridinyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol

C19H16F3N5O2 — CID 137068073

IUPAC2-(5-methoxy-3-pyridinyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol
SMILESCOc1cncc(-c2cc(C)c3c(O)n(-c4cn(CC(F)(F)F)cn4)cc3n2)c1
InChIInChI=1S/C19H16F3N5O2/c1-11-3-14(12-4-13(29-2)6-23-5-12)25-15-7-27(18(28)17(11)15)16-8-26(10-24-16)9-19(20,21)22/h3-8,10,28H,9H2,1-2H3
InChIKeyFFONLUAULZUQBH-UHFFFAOYSA-N
MW403.36 g/mol
LogP3.87
Rot. Bonds4

About 2-(5-methoxy-3-pyridinyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol

2-(5-methoxy-3-pyridinyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol (PubChem CID 137068073) has the molecular formula C19H16F3N5O2 and a molecular weight of 403.36 g/mol. Its IUPAC name is 2-(5-methoxy-3-pyridinyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol.

Molecular Properties

Compound Name2-(5-methoxy-3-pyridinyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol
PubChem CID137068073
Molecular FormulaC19H16F3N5O2
Molecular Weight403.36 g/mol
Exact Mass403.13
IUPAC Name2-(5-methoxy-3-pyridinyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol
SMILESCOc1cncc(-c2cc(C)c3c(O)n(-c4cn(CC(F)(F)F)cn4)cc3n2)c1
InChIInChI=1S/C19H16F3N5O2/c1-11-3-14(12-4-13(29-2)6-23-5-12)25-15-7-27(18(28)17(11)15)16-8-26(10-24-16)9-19(20,21)22/h3-8,10,28H,9H2,1-2H3
InChIKeyFFONLUAULZUQBH-UHFFFAOYSA-N
XLogP3.87
TPSA77.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-3-pyridinyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol?
The IUPAC name of 2-(5-methoxy-3-pyridinyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol (CID 137068073) is 2-(5-methoxy-3-pyridinyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol.
What is the SMILES notation for 2-(5-methoxy-3-pyridinyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol?
The canonical SMILES for 2-(5-methoxy-3-pyridinyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol is COc1cncc(-c2cc(C)c3c(O)n(-c4cn(CC(F)(F)F)cn4)cc3n2)c1.
What is the InChIKey of 2-(5-methoxy-3-pyridinyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol?
The InChIKey is FFONLUAULZUQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O2/c1-11-3-14(12-4-13(29-2)6-23-5-12)25-15-7-27(18(28)17(11)15)16-8-26(10-24-16)9-19(20,21)22/h3-8,10,28H,9H2,1-2H3.
What are the key properties of 2-(5-methoxy-3-pyridinyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol?
2-(5-methoxy-3-pyridinyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol has a molecular weight of 403.36 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-3-pyridinyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol is sourced from PubChem (CID 137068073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).