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

C20H18F3N5O4 — CID 137022238

IUPAC2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol
SMILESCOc1cc(-c2ccc3c(O)n(-c4cnn(C(CO)C(F)(F)F)c4)cc3n2)cnc1OC
InChIInChI=1S/C20H18F3N5O4/c1-31-16-5-11(6-24-18(16)32-2)14-4-3-13-15(26-14)9-27(19(13)30)12-7-25-28(8-12)17(10-29)20(21,22)23/h3-9,17,29-30H,10H2,1-2H3
InChIKeyNFIDVBJMDAPUIJ-UHFFFAOYSA-N
MW449.39 g/mol
LogP3.10
Rot. Bonds6

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

2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol (PubChem CID 137022238) 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-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol.

Molecular Properties

Compound Name2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol
PubChem CID137022238
Molecular FormulaC20H18F3N5O4
Molecular Weight449.39 g/mol
Exact Mass449.13
IUPAC Name2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol
SMILESCOc1cc(-c2ccc3c(O)n(-c4cnn(C(CO)C(F)(F)F)c4)cc3n2)cnc1OC
InChIInChI=1S/C20H18F3N5O4/c1-31-16-5-11(6-24-18(16)32-2)14-4-3-13-15(26-14)9-27(19(13)30)12-7-25-28(8-12)17(10-29)20(21,22)23/h3-9,17,29-30H,10H2,1-2H3
InChIKeyNFIDVBJMDAPUIJ-UHFFFAOYSA-N
XLogP3.10
TPSA107.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol?
The IUPAC name of 2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol (CID 137022238) is 2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol.
What is the SMILES notation for 2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol?
The canonical SMILES for 2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol is COc1cc(-c2ccc3c(O)n(-c4cnn(C(CO)C(F)(F)F)c4)cc3n2)cnc1OC.
What is the InChIKey of 2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol?
The InChIKey is NFIDVBJMDAPUIJ-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)9-27(19(13)30)12-7-25-28(8-12)17(10-29)20(21,22)23/h3-9,17,29-30H,10H2,1-2H3.
What are the key properties of 2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol?
2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol has a molecular weight of 449.39 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol is sourced from PubChem (CID 137022238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).