6-[1-(2,2-difluoroethenyl)pyrazol-4-yl]-2-(5,6-dimethoxy-3-pyridinyl)-7-methylpyrrolo[3,4-b]pyridin-5-ol

C20H17F2N5O3 — CID 137042874

IUPAC6-[1-(2,2-difluoroethenyl)pyrazol-4-yl]-2-(5,6-dimethoxy-3-pyridinyl)-7-methylpyrrolo[3,4-b]pyridin-5-ol
SMILESCOc1cc(-c2ccc3c(O)n(-c4cnn(C=C(F)F)c4)c(C)c3n2)cnc1OC
InChIInChI=1S/C20H17F2N5O3/c1-11-18-14(20(28)27(11)13-8-24-26(9-13)10-17(21)22)4-5-15(25-18)12-6-16(29-2)19(30-3)23-7-12/h4-10,28H,1-3H3
InChIKeyLLSWJOJRENFIPQ-UHFFFAOYSA-N
MW413.38 g/mol
LogP4.01
Rot. Bonds5

About 6-[1-(2,2-difluoroethenyl)pyrazol-4-yl]-2-(5,6-dimethoxy-3-pyridinyl)-7-methylpyrrolo[3,4-b]pyridin-5-ol

6-[1-(2,2-difluoroethenyl)pyrazol-4-yl]-2-(5,6-dimethoxy-3-pyridinyl)-7-methylpyrrolo[3,4-b]pyridin-5-ol (PubChem CID 137042874) has the molecular formula C20H17F2N5O3 and a molecular weight of 413.38 g/mol. Its IUPAC name is 6-[1-(2,2-difluoroethenyl)pyrazol-4-yl]-2-(5,6-dimethoxy-3-pyridinyl)-7-methylpyrrolo[3,4-b]pyridin-5-ol.

Molecular Properties

Compound Name6-[1-(2,2-difluoroethenyl)pyrazol-4-yl]-2-(5,6-dimethoxy-3-pyridinyl)-7-methylpyrrolo[3,4-b]pyridin-5-ol
PubChem CID137042874
Molecular FormulaC20H17F2N5O3
Molecular Weight413.38 g/mol
Exact Mass413.13
IUPAC Name6-[1-(2,2-difluoroethenyl)pyrazol-4-yl]-2-(5,6-dimethoxy-3-pyridinyl)-7-methylpyrrolo[3,4-b]pyridin-5-ol
SMILESCOc1cc(-c2ccc3c(O)n(-c4cnn(C=C(F)F)c4)c(C)c3n2)cnc1OC
InChIInChI=1S/C20H17F2N5O3/c1-11-18-14(20(28)27(11)13-8-24-26(9-13)10-17(21)22)4-5-15(25-18)12-6-16(29-2)19(30-3)23-7-12/h4-10,28H,1-3H3
InChIKeyLLSWJOJRENFIPQ-UHFFFAOYSA-N
XLogP4.01
TPSA87.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 54.01
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-difluoroethenyl)pyrazol-4-yl]-2-(5,6-dimethoxy-3-pyridinyl)-7-methylpyrrolo[3,4-b]pyridin-5-ol?
The IUPAC name of 6-[1-(2,2-difluoroethenyl)pyrazol-4-yl]-2-(5,6-dimethoxy-3-pyridinyl)-7-methylpyrrolo[3,4-b]pyridin-5-ol (CID 137042874) is 6-[1-(2,2-difluoroethenyl)pyrazol-4-yl]-2-(5,6-dimethoxy-3-pyridinyl)-7-methylpyrrolo[3,4-b]pyridin-5-ol.
What is the SMILES notation for 6-[1-(2,2-difluoroethenyl)pyrazol-4-yl]-2-(5,6-dimethoxy-3-pyridinyl)-7-methylpyrrolo[3,4-b]pyridin-5-ol?
The canonical SMILES for 6-[1-(2,2-difluoroethenyl)pyrazol-4-yl]-2-(5,6-dimethoxy-3-pyridinyl)-7-methylpyrrolo[3,4-b]pyridin-5-ol is COc1cc(-c2ccc3c(O)n(-c4cnn(C=C(F)F)c4)c(C)c3n2)cnc1OC.
What is the InChIKey of 6-[1-(2,2-difluoroethenyl)pyrazol-4-yl]-2-(5,6-dimethoxy-3-pyridinyl)-7-methylpyrrolo[3,4-b]pyridin-5-ol?
The InChIKey is LLSWJOJRENFIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O3/c1-11-18-14(20(28)27(11)13-8-24-26(9-13)10-17(21)22)4-5-15(25-18)12-6-16(29-2)19(30-3)23-7-12/h4-10,28H,1-3H3.
What are the key properties of 6-[1-(2,2-difluoroethenyl)pyrazol-4-yl]-2-(5,6-dimethoxy-3-pyridinyl)-7-methylpyrrolo[3,4-b]pyridin-5-ol?
6-[1-(2,2-difluoroethenyl)pyrazol-4-yl]-2-(5,6-dimethoxy-3-pyridinyl)-7-methylpyrrolo[3,4-b]pyridin-5-ol has a molecular weight of 413.38 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2,2-difluoroethenyl)pyrazol-4-yl]-2-(5,6-dimethoxy-3-pyridinyl)-7-methylpyrrolo[3,4-b]pyridin-5-ol is sourced from PubChem (CID 137042874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).