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

C19H15ClF3N5O3 — CID 53327522

IUPAC4-chloro-2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1cc(-c2cc(Cl)c3c(n2)CN(c2cnn(CC(F)(F)F)c2)C3=O)cnc1OC
InChIInChI=1S/C19H15ClF3N5O3/c1-30-15-3-10(5-24-17(15)31-2)13-4-12(20)16-14(26-13)8-28(18(16)29)11-6-25-27(7-11)9-19(21,22)23/h3-7H,8-9H2,1-2H3
InChIKeyCNGGZFXUDAHUOT-UHFFFAOYSA-N
MW453.81 g/mol
LogP3.73
Rot. Bonds5

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

4-chloro-2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 53327522) has the molecular formula C19H15ClF3N5O3 and a molecular weight of 453.81 g/mol. Its IUPAC name is 4-chloro-2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name4-chloro-2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID53327522
Molecular FormulaC19H15ClF3N5O3
Molecular Weight453.81 g/mol
Exact Mass453.08
IUPAC Name4-chloro-2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1cc(-c2cc(Cl)c3c(n2)CN(c2cnn(CC(F)(F)F)c2)C3=O)cnc1OC
InChIInChI=1S/C19H15ClF3N5O3/c1-30-15-3-10(5-24-17(15)31-2)13-4-12(20)16-14(26-13)8-28(18(16)29)11-6-25-27(7-11)9-19(21,22)23/h3-7H,8-9H2,1-2H3
InChIKeyCNGGZFXUDAHUOT-UHFFFAOYSA-N
XLogP3.73
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.81
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 4-chloro-2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 53327522) is 4-chloro-2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 4-chloro-2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 4-chloro-2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one is COc1cc(-c2cc(Cl)c3c(n2)CN(c2cnn(CC(F)(F)F)c2)C3=O)cnc1OC.
What is the InChIKey of 4-chloro-2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is CNGGZFXUDAHUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N5O3/c1-30-15-3-10(5-24-17(15)31-2)13-4-12(20)16-14(26-13)8-28(18(16)29)11-6-25-27(7-11)9-19(21,22)23/h3-7H,8-9H2,1-2H3.
What are the key properties of 4-chloro-2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
4-chloro-2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 453.81 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 53327522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).