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

C21H22F4N4O — CID 140830657

IUPAC1-[2-(difluoromethyl)-3,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone
SMILESCc1c(C(F)F)nc2c(c1C)CN(C(=O)CC1CN(c3ccnc(C(F)F)c3)C1)C2
InChIInChI=1S/C21H22F4N4O/c1-11-12(2)19(21(24)25)27-17-10-29(9-15(11)17)18(30)5-13-7-28(8-13)14-3-4-26-16(6-14)20(22)23/h3-4,6,13,20-21H,5,7-10H2,1-2H3
InChIKeyCXEIJYGWVYZILD-UHFFFAOYSA-N
MW422.43 g/mol
LogP4.34
Rot. Bonds5

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

1-[2-(difluoromethyl)-3,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone (PubChem CID 140830657) has the molecular formula C21H22F4N4O and a molecular weight of 422.43 g/mol. Its IUPAC name is 1-[2-(difluoromethyl)-3,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-(difluoromethyl)-3,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone
PubChem CID140830657
Molecular FormulaC21H22F4N4O
Molecular Weight422.43 g/mol
Exact Mass422.17
IUPAC Name1-[2-(difluoromethyl)-3,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone
SMILESCc1c(C(F)F)nc2c(c1C)CN(C(=O)CC1CN(c3ccnc(C(F)F)c3)C1)C2
InChIInChI=1S/C21H22F4N4O/c1-11-12(2)19(21(24)25)27-17-10-29(9-15(11)17)18(30)5-13-7-28(8-13)14-3-4-26-16(6-14)20(22)23/h3-4,6,13,20-21H,5,7-10H2,1-2H3
InChIKeyCXEIJYGWVYZILD-UHFFFAOYSA-N
XLogP4.34
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethyl)-3,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone?
The IUPAC name of 1-[2-(difluoromethyl)-3,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone (CID 140830657) is 1-[2-(difluoromethyl)-3,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone.
What is the SMILES notation for 1-[2-(difluoromethyl)-3,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone?
The canonical SMILES for 1-[2-(difluoromethyl)-3,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone is Cc1c(C(F)F)nc2c(c1C)CN(C(=O)CC1CN(c3ccnc(C(F)F)c3)C1)C2.
What is the InChIKey of 1-[2-(difluoromethyl)-3,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone?
The InChIKey is CXEIJYGWVYZILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N4O/c1-11-12(2)19(21(24)25)27-17-10-29(9-15(11)17)18(30)5-13-7-28(8-13)14-3-4-26-16(6-14)20(22)23/h3-4,6,13,20-21H,5,7-10H2,1-2H3.
What are the key properties of 1-[2-(difluoromethyl)-3,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone?
1-[2-(difluoromethyl)-3,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone has a molecular weight of 422.43 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethyl)-3,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone is sourced from PubChem (CID 140830657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).