2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]-1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-fluoroethanone

C20H21F3N4O — CID 178110000

IUPAC2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]-1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-fluoroethanone
SMILESCc1cc(C)c2c(n1)CN(C(=O)C(F)C1CN(c3ccnc(C(F)F)c3)C1)C2
InChIInChI=1S/C20H21F3N4O/c1-11-5-12(2)25-17-10-27(9-15(11)17)20(28)18(21)13-7-26(8-13)14-3-4-24-16(6-14)19(22)23/h3-6,13,18-19H,7-10H2,1-2H3
InChIKeyUOUMLWRJCYCFGS-UHFFFAOYSA-N
MW390.41 g/mol
LogP3.35
Rot. Bonds4

About 2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]-1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-fluoroethanone

2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]-1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-fluoroethanone (PubChem CID 178110000) has the molecular formula C20H21F3N4O and a molecular weight of 390.41 g/mol. Its IUPAC name is 2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]-1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-fluoroethanone.

Molecular Properties

Compound Name2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]-1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-fluoroethanone
PubChem CID178110000
Molecular FormulaC20H21F3N4O
Molecular Weight390.41 g/mol
Exact Mass390.17
IUPAC Name2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]-1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-fluoroethanone
SMILESCc1cc(C)c2c(n1)CN(C(=O)C(F)C1CN(c3ccnc(C(F)F)c3)C1)C2
InChIInChI=1S/C20H21F3N4O/c1-11-5-12(2)25-17-10-27(9-15(11)17)20(28)18(21)13-7-26(8-13)14-3-4-24-16(6-14)19(22)23/h3-6,13,18-19H,7-10H2,1-2H3
InChIKeyUOUMLWRJCYCFGS-UHFFFAOYSA-N
XLogP3.35
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]-1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-fluoroethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]-1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-fluoroethanone?
The IUPAC name of 2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]-1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-fluoroethanone (CID 178110000) is 2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]-1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-fluoroethanone.
What is the SMILES notation for 2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]-1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-fluoroethanone?
The canonical SMILES for 2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]-1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-fluoroethanone is Cc1cc(C)c2c(n1)CN(C(=O)C(F)C1CN(c3ccnc(C(F)F)c3)C1)C2.
What is the InChIKey of 2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]-1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-fluoroethanone?
The InChIKey is UOUMLWRJCYCFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O/c1-11-5-12(2)25-17-10-27(9-15(11)17)20(28)18(21)13-7-26(8-13)14-3-4-24-16(6-14)19(22)23/h3-6,13,18-19H,7-10H2,1-2H3.
What are the key properties of 2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]-1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-fluoroethanone?
2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]-1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-fluoroethanone has a molecular weight of 390.41 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]-1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-fluoroethanone is sourced from PubChem (CID 178110000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).