6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(5,6-dimethoxy-3-pyridinyl)pyrrolo[3,4-b]pyridin-5-ol

C19H17F2N5O3 — CID 137076424

IUPAC6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(5,6-dimethoxy-3-pyridinyl)pyrrolo[3,4-b]pyridin-5-ol
SMILESCOc1cc(-c2ccc3c(O)n(-c4cnn(CC(F)F)c4)cc3n2)cnc1OC
InChIInChI=1S/C19H17F2N5O3/c1-28-16-5-11(6-22-18(16)29-2)14-4-3-13-15(24-14)9-26(19(13)27)12-7-23-25(8-12)10-17(20)21/h3-9,17,27H,10H2,1-2H3
InChIKeyQDZDAJYNJIYMQZ-UHFFFAOYSA-N
MW401.37 g/mol
LogP3.27
Rot. Bonds6

About 6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(5,6-dimethoxy-3-pyridinyl)pyrrolo[3,4-b]pyridin-5-ol

6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(5,6-dimethoxy-3-pyridinyl)pyrrolo[3,4-b]pyridin-5-ol (PubChem CID 137076424) has the molecular formula C19H17F2N5O3 and a molecular weight of 401.37 g/mol. Its IUPAC name is 6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(5,6-dimethoxy-3-pyridinyl)pyrrolo[3,4-b]pyridin-5-ol.

Molecular Properties

Compound Name6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(5,6-dimethoxy-3-pyridinyl)pyrrolo[3,4-b]pyridin-5-ol
PubChem CID137076424
Molecular FormulaC19H17F2N5O3
Molecular Weight401.37 g/mol
Exact Mass401.13
IUPAC Name6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(5,6-dimethoxy-3-pyridinyl)pyrrolo[3,4-b]pyridin-5-ol
SMILESCOc1cc(-c2ccc3c(O)n(-c4cnn(CC(F)F)c4)cc3n2)cnc1OC
InChIInChI=1S/C19H17F2N5O3/c1-28-16-5-11(6-22-18(16)29-2)14-4-3-13-15(24-14)9-26(19(13)27)12-7-23-25(8-12)10-17(20)21/h3-9,17,27H,10H2,1-2H3
InChIKeyQDZDAJYNJIYMQZ-UHFFFAOYSA-N
XLogP3.27
TPSA87.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(5,6-dimethoxy-3-pyridinyl)pyrrolo[3,4-b]pyridin-5-ol?
The IUPAC name of 6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(5,6-dimethoxy-3-pyridinyl)pyrrolo[3,4-b]pyridin-5-ol (CID 137076424) is 6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(5,6-dimethoxy-3-pyridinyl)pyrrolo[3,4-b]pyridin-5-ol.
What is the SMILES notation for 6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(5,6-dimethoxy-3-pyridinyl)pyrrolo[3,4-b]pyridin-5-ol?
The canonical SMILES for 6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(5,6-dimethoxy-3-pyridinyl)pyrrolo[3,4-b]pyridin-5-ol is COc1cc(-c2ccc3c(O)n(-c4cnn(CC(F)F)c4)cc3n2)cnc1OC.
What is the InChIKey of 6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(5,6-dimethoxy-3-pyridinyl)pyrrolo[3,4-b]pyridin-5-ol?
The InChIKey is QDZDAJYNJIYMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N5O3/c1-28-16-5-11(6-22-18(16)29-2)14-4-3-13-15(24-14)9-26(19(13)27)12-7-23-25(8-12)10-17(20)21/h3-9,17,27H,10H2,1-2H3.
What are the key properties of 6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(5,6-dimethoxy-3-pyridinyl)pyrrolo[3,4-b]pyridin-5-ol?
6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(5,6-dimethoxy-3-pyridinyl)pyrrolo[3,4-b]pyridin-5-ol has a molecular weight of 401.37 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(5,6-dimethoxy-3-pyridinyl)pyrrolo[3,4-b]pyridin-5-ol is sourced from PubChem (CID 137076424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).