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

C20H21F3N4O — CID 140830653

IUPAC1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone
SMILESCc1cc(C)c2c(n1)CN(C(=O)CC1CN(c3ccnc(C(F)(F)F)c3)C1)C2
InChIInChI=1S/C20H21F3N4O/c1-12-5-13(2)25-17-11-27(10-16(12)17)19(28)6-14-8-26(9-14)15-3-4-24-18(7-15)20(21,22)23/h3-5,7,14H,6,8-11H2,1-2H3
InChIKeyDTCZNKWBDTXEBS-UHFFFAOYSA-N
MW390.41 g/mol
LogP3.48
Rot. Bonds3

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

1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone (PubChem CID 140830653) has the molecular formula C20H21F3N4O and a molecular weight of 390.41 g/mol. Its IUPAC name is 1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone.

Molecular Properties

Compound Name1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone
PubChem CID140830653
Molecular FormulaC20H21F3N4O
Molecular Weight390.41 g/mol
Exact Mass390.17
IUPAC Name1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone
SMILESCc1cc(C)c2c(n1)CN(C(=O)CC1CN(c3ccnc(C(F)(F)F)c3)C1)C2
InChIInChI=1S/C20H21F3N4O/c1-12-5-13(2)25-17-11-27(10-16(12)17)19(28)6-14-8-26(9-14)15-3-4-24-18(7-15)20(21,22)23/h3-5,7,14H,6,8-11H2,1-2H3
InChIKeyDTCZNKWBDTXEBS-UHFFFAOYSA-N
XLogP3.48
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone?
The IUPAC name of 1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone (CID 140830653) is 1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone.
What is the SMILES notation for 1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone?
The canonical SMILES for 1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone is Cc1cc(C)c2c(n1)CN(C(=O)CC1CN(c3ccnc(C(F)(F)F)c3)C1)C2.
What is the InChIKey of 1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone?
The InChIKey is DTCZNKWBDTXEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O/c1-12-5-13(2)25-17-11-27(10-16(12)17)19(28)6-14-8-26(9-14)15-3-4-24-18(7-15)20(21,22)23/h3-5,7,14H,6,8-11H2,1-2H3.
What are the key properties of 1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone?
1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone has a molecular weight of 390.41 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone is sourced from PubChem (CID 140830653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).