2-(5,6-dimethoxy-3-pyridinyl)-7-(4-methyl-1,4-diazepan-1-yl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol

C25H28F3N7O3 — CID 137072500

IUPAC2-(5,6-dimethoxy-3-pyridinyl)-7-(4-methyl-1,4-diazepan-1-yl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol
SMILESCOc1cc(-c2ccc3c(O)n(-c4cnn(CC(F)(F)F)c4)c(N4CCCN(C)CC4)c3n2)cnc1OC
InChIInChI=1S/C25H28F3N7O3/c1-32-7-4-8-33(10-9-32)23-21-18(24(36)35(23)17-13-30-34(14-17)15-25(26,27)28)5-6-19(31-21)16-11-20(37-2)22(38-3)29-12-16/h5-6,11-14,36H,4,7-10,15H2,1-3H3
InChIKeyLULHQDXOPFQHDE-UHFFFAOYSA-N
MW531.54 g/mol
LogP3.71
Rot. Bonds6

About 2-(5,6-dimethoxy-3-pyridinyl)-7-(4-methyl-1,4-diazepan-1-yl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol

2-(5,6-dimethoxy-3-pyridinyl)-7-(4-methyl-1,4-diazepan-1-yl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol (PubChem CID 137072500) has the molecular formula C25H28F3N7O3 and a molecular weight of 531.54 g/mol. Its IUPAC name is 2-(5,6-dimethoxy-3-pyridinyl)-7-(4-methyl-1,4-diazepan-1-yl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol.

Molecular Properties

Compound Name2-(5,6-dimethoxy-3-pyridinyl)-7-(4-methyl-1,4-diazepan-1-yl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol
PubChem CID137072500
Molecular FormulaC25H28F3N7O3
Molecular Weight531.54 g/mol
Exact Mass531.22
IUPAC Name2-(5,6-dimethoxy-3-pyridinyl)-7-(4-methyl-1,4-diazepan-1-yl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol
SMILESCOc1cc(-c2ccc3c(O)n(-c4cnn(CC(F)(F)F)c4)c(N4CCCN(C)CC4)c3n2)cnc1OC
InChIInChI=1S/C25H28F3N7O3/c1-32-7-4-8-33(10-9-32)23-21-18(24(36)35(23)17-13-30-34(14-17)15-25(26,27)28)5-6-19(31-21)16-11-20(37-2)22(38-3)29-12-16/h5-6,11-14,36H,4,7-10,15H2,1-3H3
InChIKeyLULHQDXOPFQHDE-UHFFFAOYSA-N
XLogP3.71
TPSA93.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.54
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-(5,6-dimethoxy-3-pyridinyl)-7-(4-methyl-1,4-diazepan-1-yl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethoxy-3-pyridinyl)-7-(4-methyl-1,4-diazepan-1-yl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol?
The IUPAC name of 2-(5,6-dimethoxy-3-pyridinyl)-7-(4-methyl-1,4-diazepan-1-yl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol (CID 137072500) is 2-(5,6-dimethoxy-3-pyridinyl)-7-(4-methyl-1,4-diazepan-1-yl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol.
What is the SMILES notation for 2-(5,6-dimethoxy-3-pyridinyl)-7-(4-methyl-1,4-diazepan-1-yl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol?
The canonical SMILES for 2-(5,6-dimethoxy-3-pyridinyl)-7-(4-methyl-1,4-diazepan-1-yl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol is COc1cc(-c2ccc3c(O)n(-c4cnn(CC(F)(F)F)c4)c(N4CCCN(C)CC4)c3n2)cnc1OC.
What is the InChIKey of 2-(5,6-dimethoxy-3-pyridinyl)-7-(4-methyl-1,4-diazepan-1-yl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol?
The InChIKey is LULHQDXOPFQHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O3/c1-32-7-4-8-33(10-9-32)23-21-18(24(36)35(23)17-13-30-34(14-17)15-25(26,27)28)5-6-19(31-21)16-11-20(37-2)22(38-3)29-12-16/h5-6,11-14,36H,4,7-10,15H2,1-3H3.
What are the key properties of 2-(5,6-dimethoxy-3-pyridinyl)-7-(4-methyl-1,4-diazepan-1-yl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol?
2-(5,6-dimethoxy-3-pyridinyl)-7-(4-methyl-1,4-diazepan-1-yl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol has a molecular weight of 531.54 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethoxy-3-pyridinyl)-7-(4-methyl-1,4-diazepan-1-yl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol is sourced from PubChem (CID 137072500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).