1-[4-(difluoromethyl)-6,7-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(1-pyridin-3-ylazetidin-3-yl)ethanone

C20H22F2N4O — CID 142502901

IUPAC1-[4-(difluoromethyl)-6,7-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(1-pyridin-3-ylazetidin-3-yl)ethanone
SMILESCc1nc(C(F)F)c2c(c1C)CN(C(=O)CC1CN(c3cccnc3)C1)C2
InChIInChI=1S/C20H22F2N4O/c1-12-13(2)24-19(20(21)22)17-11-26(10-16(12)17)18(27)6-14-8-25(9-14)15-4-3-5-23-7-15/h3-5,7,14,20H,6,8-11H2,1-2H3
InChIKeyVVMLPFLSUSYDCL-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.40
Rot. Bonds4

About 1-[4-(difluoromethyl)-6,7-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(1-pyridin-3-ylazetidin-3-yl)ethanone

1-[4-(difluoromethyl)-6,7-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(1-pyridin-3-ylazetidin-3-yl)ethanone (PubChem CID 142502901) has the molecular formula C20H22F2N4O and a molecular weight of 372.42 g/mol. Its IUPAC name is 1-[4-(difluoromethyl)-6,7-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(1-pyridin-3-ylazetidin-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-(difluoromethyl)-6,7-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(1-pyridin-3-ylazetidin-3-yl)ethanone
PubChem CID142502901
Molecular FormulaC20H22F2N4O
Molecular Weight372.42 g/mol
Exact Mass372.18
IUPAC Name1-[4-(difluoromethyl)-6,7-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(1-pyridin-3-ylazetidin-3-yl)ethanone
SMILESCc1nc(C(F)F)c2c(c1C)CN(C(=O)CC1CN(c3cccnc3)C1)C2
InChIInChI=1S/C20H22F2N4O/c1-12-13(2)24-19(20(21)22)17-11-26(10-16(12)17)18(27)6-14-8-25(9-14)15-4-3-5-23-7-15/h3-5,7,14,20H,6,8-11H2,1-2H3
InChIKeyVVMLPFLSUSYDCL-UHFFFAOYSA-N
XLogP3.40
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(difluoromethyl)-6,7-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(1-pyridin-3-ylazetidin-3-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethyl)-6,7-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(1-pyridin-3-ylazetidin-3-yl)ethanone?
The IUPAC name of 1-[4-(difluoromethyl)-6,7-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(1-pyridin-3-ylazetidin-3-yl)ethanone (CID 142502901) is 1-[4-(difluoromethyl)-6,7-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(1-pyridin-3-ylazetidin-3-yl)ethanone.
What is the SMILES notation for 1-[4-(difluoromethyl)-6,7-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(1-pyridin-3-ylazetidin-3-yl)ethanone?
The canonical SMILES for 1-[4-(difluoromethyl)-6,7-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(1-pyridin-3-ylazetidin-3-yl)ethanone is Cc1nc(C(F)F)c2c(c1C)CN(C(=O)CC1CN(c3cccnc3)C1)C2.
What is the InChIKey of 1-[4-(difluoromethyl)-6,7-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(1-pyridin-3-ylazetidin-3-yl)ethanone?
The InChIKey is VVMLPFLSUSYDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O/c1-12-13(2)24-19(20(21)22)17-11-26(10-16(12)17)18(27)6-14-8-25(9-14)15-4-3-5-23-7-15/h3-5,7,14,20H,6,8-11H2,1-2H3.
What are the key properties of 1-[4-(difluoromethyl)-6,7-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(1-pyridin-3-ylazetidin-3-yl)ethanone?
1-[4-(difluoromethyl)-6,7-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(1-pyridin-3-ylazetidin-3-yl)ethanone has a molecular weight of 372.42 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethyl)-6,7-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(1-pyridin-3-ylazetidin-3-yl)ethanone is sourced from PubChem (CID 142502901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).