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

C20H22F2N4O — CID 140830660

IUPAC2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]-1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone
SMILESCc1cc(C)c2c(n1)CN(C(=O)CC1CN(c3ccnc(C(F)F)c3)C1)C2
InChIInChI=1S/C20H22F2N4O/c1-12-5-13(2)24-18-11-26(10-16(12)18)19(27)6-14-8-25(9-14)15-3-4-23-17(7-15)20(21)22/h3-5,7,14,20H,6,8-11H2,1-2H3
InChIKeyOULUSFCZSMPMAV-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.40
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)ethanone

2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]-1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone (PubChem CID 140830660) has the molecular formula C20H22F2N4O and a molecular weight of 372.42 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)ethanone.

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)ethanone
PubChem CID140830660
Molecular FormulaC20H22F2N4O
Molecular Weight372.42 g/mol
Exact Mass372.18
IUPAC Name2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]-1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone
SMILESCc1cc(C)c2c(n1)CN(C(=O)CC1CN(c3ccnc(C(F)F)c3)C1)C2
InChIInChI=1S/C20H22F2N4O/c1-12-5-13(2)24-18-11-26(10-16(12)18)19(27)6-14-8-25(9-14)15-3-4-23-17(7-15)20(21)22/h3-5,7,14,20H,6,8-11H2,1-2H3
InChIKeyOULUSFCZSMPMAV-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

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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)ethanone?
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)ethanone (CID 140830660) is 2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]-1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone.
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)ethanone?
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)ethanone is Cc1cc(C)c2c(n1)CN(C(=O)CC1CN(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)ethanone?
The InChIKey is OULUSFCZSMPMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O/c1-12-5-13(2)24-18-11-26(10-16(12)18)19(27)6-14-8-25(9-14)15-3-4-23-17(7-15)20(21)22/h3-5,7,14,20H,6,8-11H2,1-2H3.
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)ethanone?
2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]-1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-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 2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]-1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone is sourced from PubChem (CID 140830660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).