2-(5-methoxythiophen-2-yl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol

C18H15F3N4O2S — CID 137128937

IUPAC2-(5-methoxythiophen-2-yl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol
SMILESCOc1ccc(-c2cc(C)c3c(O)n(-c4cnn(CC(F)(F)F)c4)cc3n2)s1
InChIInChI=1S/C18H15F3N4O2S/c1-10-5-12(14-3-4-15(27-2)28-14)23-13-8-25(17(26)16(10)13)11-6-22-24(7-11)9-18(19,20)21/h3-8,26H,9H2,1-2H3
InChIKeyFIOBWBRHXGSTRO-UHFFFAOYSA-N
MW408.41 g/mol
LogP4.54
Rot. Bonds4

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

2-(5-methoxythiophen-2-yl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol (PubChem CID 137128937) has the molecular formula C18H15F3N4O2S and a molecular weight of 408.41 g/mol. Its IUPAC name is 2-(5-methoxythiophen-2-yl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol.

Molecular Properties

Compound Name2-(5-methoxythiophen-2-yl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol
PubChem CID137128937
Molecular FormulaC18H15F3N4O2S
Molecular Weight408.41 g/mol
Exact Mass408.09
IUPAC Name2-(5-methoxythiophen-2-yl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol
SMILESCOc1ccc(-c2cc(C)c3c(O)n(-c4cnn(CC(F)(F)F)c4)cc3n2)s1
InChIInChI=1S/C18H15F3N4O2S/c1-10-5-12(14-3-4-15(27-2)28-14)23-13-8-25(17(26)16(10)13)11-6-22-24(7-11)9-18(19,20)21/h3-8,26H,9H2,1-2H3
InChIKeyFIOBWBRHXGSTRO-UHFFFAOYSA-N
XLogP4.54
TPSA65.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxythiophen-2-yl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol?
The IUPAC name of 2-(5-methoxythiophen-2-yl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol (CID 137128937) is 2-(5-methoxythiophen-2-yl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol.
What is the SMILES notation for 2-(5-methoxythiophen-2-yl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol?
The canonical SMILES for 2-(5-methoxythiophen-2-yl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol is COc1ccc(-c2cc(C)c3c(O)n(-c4cnn(CC(F)(F)F)c4)cc3n2)s1.
What is the InChIKey of 2-(5-methoxythiophen-2-yl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol?
The InChIKey is FIOBWBRHXGSTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O2S/c1-10-5-12(14-3-4-15(27-2)28-14)23-13-8-25(17(26)16(10)13)11-6-22-24(7-11)9-18(19,20)21/h3-8,26H,9H2,1-2H3.
What are the key properties of 2-(5-methoxythiophen-2-yl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol?
2-(5-methoxythiophen-2-yl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol has a molecular weight of 408.41 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxythiophen-2-yl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol is sourced from PubChem (CID 137128937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).