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

C21H24F2N4O2 — CID 171808466

IUPAC6-[2-[1-[2-(1,1-difluoroethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one
SMILESCc1cc(=O)n(C)c2c1CN(C(=O)CC1CN(c3ccnc(C(C)(F)F)c3)C1)C2
InChIInChI=1S/C21H24F2N4O2/c1-13-6-19(28)25(3)17-12-27(11-16(13)17)20(29)7-14-9-26(10-14)15-4-5-24-18(8-15)21(2,22)23/h4-6,8,14H,7,9-12H2,1-3H3
InChIKeyYVKFSJYVWAMUII-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.57
Rot. Bonds4

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

6-[2-[1-[2-(1,1-difluoroethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one (PubChem CID 171808466) has the molecular formula C21H24F2N4O2 and a molecular weight of 402.45 g/mol. Its IUPAC name is 6-[2-[1-[2-(1,1-difluoroethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one.

Molecular Properties

Compound Name6-[2-[1-[2-(1,1-difluoroethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one
PubChem CID171808466
Molecular FormulaC21H24F2N4O2
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Name6-[2-[1-[2-(1,1-difluoroethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one
SMILESCc1cc(=O)n(C)c2c1CN(C(=O)CC1CN(c3ccnc(C(C)(F)F)c3)C1)C2
InChIInChI=1S/C21H24F2N4O2/c1-13-6-19(28)25(3)17-12-27(11-16(13)17)20(29)7-14-9-26(10-14)15-4-5-24-18(8-15)21(2,22)23/h4-6,8,14H,7,9-12H2,1-3H3
InChIKeyYVKFSJYVWAMUII-UHFFFAOYSA-N
XLogP2.57
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-[2-(1,1-difluoroethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one?
The IUPAC name of 6-[2-[1-[2-(1,1-difluoroethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one (CID 171808466) is 6-[2-[1-[2-(1,1-difluoroethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one.
What is the SMILES notation for 6-[2-[1-[2-(1,1-difluoroethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one?
The canonical SMILES for 6-[2-[1-[2-(1,1-difluoroethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one is Cc1cc(=O)n(C)c2c1CN(C(=O)CC1CN(c3ccnc(C(C)(F)F)c3)C1)C2.
What is the InChIKey of 6-[2-[1-[2-(1,1-difluoroethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one?
The InChIKey is YVKFSJYVWAMUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O2/c1-13-6-19(28)25(3)17-12-27(11-16(13)17)20(29)7-14-9-26(10-14)15-4-5-24-18(8-15)21(2,22)23/h4-6,8,14H,7,9-12H2,1-3H3.
What are the key properties of 6-[2-[1-[2-(1,1-difluoroethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one?
6-[2-[1-[2-(1,1-difluoroethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one has a molecular weight of 402.45 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1-[2-(1,1-difluoroethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one is sourced from PubChem (CID 171808466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).