2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one

C20H18F3N5O4 — CID 53327320

IUPAC2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1cc(-c2ccc3c(n2)CN(c2cnn(CC(O)C(F)(F)F)c2)C3=O)cnc1OC
InChIInChI=1S/C20H18F3N5O4/c1-31-16-5-11(6-24-18(16)32-2)14-4-3-13-15(26-14)9-28(19(13)30)12-7-25-27(8-12)10-17(29)20(21,22)23/h3-8,17,29H,9-10H2,1-2H3
InChIKeyAMSZPKUFDDADEL-UHFFFAOYSA-N
MW449.39 g/mol
LogP2.44
Rot. Bonds6

About 2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one

2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 53327320) has the molecular formula C20H18F3N5O4 and a molecular weight of 449.39 g/mol. Its IUPAC name is 2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID53327320
Molecular FormulaC20H18F3N5O4
Molecular Weight449.39 g/mol
Exact Mass449.13
IUPAC Name2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1cc(-c2ccc3c(n2)CN(c2cnn(CC(O)C(F)(F)F)c2)C3=O)cnc1OC
InChIInChI=1S/C20H18F3N5O4/c1-31-16-5-11(6-24-18(16)32-2)14-4-3-13-15(26-14)9-28(19(13)30)12-7-25-27(8-12)10-17(29)20(21,22)23/h3-8,17,29H,9-10H2,1-2H3
InChIKeyAMSZPKUFDDADEL-UHFFFAOYSA-N
XLogP2.44
TPSA102.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 53327320) is 2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one is COc1cc(-c2ccc3c(n2)CN(c2cnn(CC(O)C(F)(F)F)c2)C3=O)cnc1OC.
What is the InChIKey of 2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is AMSZPKUFDDADEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O4/c1-31-16-5-11(6-24-18(16)32-2)14-4-3-13-15(26-14)9-28(19(13)30)12-7-25-27(8-12)10-17(29)20(21,22)23/h3-8,17,29H,9-10H2,1-2H3.
What are the key properties of 2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 449.39 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 53327320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).