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

C22H21F3N6O3 — CID 53327318

IUPAC4-(azetidin-1-yl)-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(N3CCC3)c3c(n2)CN(c2cnn(CC(F)(F)F)c2)C3=O)cnc1OC
InChIInChI=1S/C22H21F3N6O3/c1-33-18-6-13(8-26-20(18)34-2)15-7-17(29-4-3-5-29)19-16(28-15)11-31(21(19)32)14-9-27-30(10-14)12-22(23,24)25/h6-10H,3-5,11-12H2,1-2H3
InChIKeyGYWRLEQNNJSDKB-UHFFFAOYSA-N
MW474.44 g/mol
LogP3.29
Rot. Bonds6

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

4-(azetidin-1-yl)-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 53327318) has the molecular formula C22H21F3N6O3 and a molecular weight of 474.44 g/mol. Its IUPAC name is 4-(azetidin-1-yl)-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-(azetidin-1-yl)-2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID53327318
Molecular FormulaC22H21F3N6O3
Molecular Weight474.44 g/mol
Exact Mass474.16
IUPAC Name4-(azetidin-1-yl)-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(N3CCC3)c3c(n2)CN(c2cnn(CC(F)(F)F)c2)C3=O)cnc1OC
InChIInChI=1S/C22H21F3N6O3/c1-33-18-6-13(8-26-20(18)34-2)15-7-17(29-4-3-5-29)19-16(28-15)11-31(21(19)32)14-9-27-30(10-14)12-22(23,24)25/h6-10H,3-5,11-12H2,1-2H3
InChIKeyGYWRLEQNNJSDKB-UHFFFAOYSA-N
XLogP3.29
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-(azetidin-1-yl)-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-(azetidin-1-yl)-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-(azetidin-1-yl)-2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 53327318) is 4-(azetidin-1-yl)-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-(azetidin-1-yl)-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-(azetidin-1-yl)-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(N3CCC3)c3c(n2)CN(c2cnn(CC(F)(F)F)c2)C3=O)cnc1OC.
What is the InChIKey of 4-(azetidin-1-yl)-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 GYWRLEQNNJSDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O3/c1-33-18-6-13(8-26-20(18)34-2)15-7-17(29-4-3-5-29)19-16(28-15)11-31(21(19)32)14-9-27-30(10-14)12-22(23,24)25/h6-10H,3-5,11-12H2,1-2H3.
What are the key properties of 4-(azetidin-1-yl)-2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
4-(azetidin-1-yl)-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 474.44 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-1-yl)-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 53327318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).