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

C20H19F5N4O — CID 140830648

IUPAC1-[2-(difluoromethyl)-4-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone
SMILESCc1cc(C(F)F)nc2c1CN(C(=O)CC1CN(c3ccnc(C(F)(F)F)c3)C1)C2
InChIInChI=1S/C20H19F5N4O/c1-11-4-15(19(21)22)27-16-10-29(9-14(11)16)18(30)5-12-7-28(8-12)13-2-3-26-17(6-13)20(23,24)25/h2-4,6,12,19H,5,7-10H2,1H3
InChIKeyAURHAGPZAICRFN-UHFFFAOYSA-N
MW426.39 g/mol
LogP4.11
Rot. Bonds4

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

1-[2-(difluoromethyl)-4-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone (PubChem CID 140830648) has the molecular formula C20H19F5N4O and a molecular weight of 426.39 g/mol. Its IUPAC name is 1-[2-(difluoromethyl)-4-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-(difluoromethyl)-4-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone
PubChem CID140830648
Molecular FormulaC20H19F5N4O
Molecular Weight426.39 g/mol
Exact Mass426.15
IUPAC Name1-[2-(difluoromethyl)-4-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone
SMILESCc1cc(C(F)F)nc2c1CN(C(=O)CC1CN(c3ccnc(C(F)(F)F)c3)C1)C2
InChIInChI=1S/C20H19F5N4O/c1-11-4-15(19(21)22)27-16-10-29(9-14(11)16)18(30)5-12-7-28(8-12)13-2-3-26-17(6-13)20(23,24)25/h2-4,6,12,19H,5,7-10H2,1H3
InChIKeyAURHAGPZAICRFN-UHFFFAOYSA-N
XLogP4.11
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethyl)-4-methyl-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-(difluoromethyl)-4-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone (CID 140830648) is 1-[2-(difluoromethyl)-4-methyl-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-(difluoromethyl)-4-methyl-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-(difluoromethyl)-4-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone is Cc1cc(C(F)F)nc2c1CN(C(=O)CC1CN(c3ccnc(C(F)(F)F)c3)C1)C2.
What is the InChIKey of 1-[2-(difluoromethyl)-4-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone?
The InChIKey is AURHAGPZAICRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F5N4O/c1-11-4-15(19(21)22)27-16-10-29(9-14(11)16)18(30)5-12-7-28(8-12)13-2-3-26-17(6-13)20(23,24)25/h2-4,6,12,19H,5,7-10H2,1H3.
What are the key properties of 1-[2-(difluoromethyl)-4-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone?
1-[2-(difluoromethyl)-4-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone has a molecular weight of 426.39 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethyl)-4-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone is sourced from PubChem (CID 140830648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).