(3,3-difluoroazetidin-1-yl)-(1-methyl-4,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)methanone;hydrochloride

C12H16ClF2N3O — CID 162440776

IUPAC(3,3-difluoroazetidin-1-yl)-(1-methyl-4,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)methanone;hydrochloride
SMILESCl.Cn1c(C(=O)N2CC(F)(F)C2)cc2c1CNCC2
InChIInChI=1S/C12H15F2N3O.ClH/c1-16-9(4-8-2-3-15-5-10(8)16)11(18)17-6-12(13,14)7-17;/h4,15H,2-3,5-7H2,1H3;1H
InChIKeyRTPGWKNAWQXSKX-UHFFFAOYSA-N
MW291.73 g/mol
LogP1.18
Rot. Bonds1

About (3,3-difluoroazetidin-1-yl)-(1-methyl-4,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)methanone;hydrochloride

(3,3-difluoroazetidin-1-yl)-(1-methyl-4,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)methanone;hydrochloride (PubChem CID 162440776) has the molecular formula C12H16ClF2N3O and a molecular weight of 291.73 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-(1-methyl-4,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(3,3-difluoroazetidin-1-yl)-(1-methyl-4,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)methanone;hydrochloride
PubChem CID162440776
Molecular FormulaC12H16ClF2N3O
Molecular Weight291.73 g/mol
Exact Mass291.09
IUPAC Name(3,3-difluoroazetidin-1-yl)-(1-methyl-4,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)methanone;hydrochloride
SMILESCl.Cn1c(C(=O)N2CC(F)(F)C2)cc2c1CNCC2
InChIInChI=1S/C12H15F2N3O.ClH/c1-16-9(4-8-2-3-15-5-10(8)16)11(18)17-6-12(13,14)7-17;/h4,15H,2-3,5-7H2,1H3;1H
InChIKeyRTPGWKNAWQXSKX-UHFFFAOYSA-N
XLogP1.18
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-(1-methyl-4,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)methanone;hydrochloride?
The IUPAC name of (3,3-difluoroazetidin-1-yl)-(1-methyl-4,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)methanone;hydrochloride (CID 162440776) is (3,3-difluoroazetidin-1-yl)-(1-methyl-4,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)methanone;hydrochloride.
What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-(1-methyl-4,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)methanone;hydrochloride?
The canonical SMILES for (3,3-difluoroazetidin-1-yl)-(1-methyl-4,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)methanone;hydrochloride is Cl.Cn1c(C(=O)N2CC(F)(F)C2)cc2c1CNCC2.
What is the InChIKey of (3,3-difluoroazetidin-1-yl)-(1-methyl-4,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)methanone;hydrochloride?
The InChIKey is RTPGWKNAWQXSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O.ClH/c1-16-9(4-8-2-3-15-5-10(8)16)11(18)17-6-12(13,14)7-17;/h4,15H,2-3,5-7H2,1H3;1H.
What are the key properties of (3,3-difluoroazetidin-1-yl)-(1-methyl-4,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)methanone;hydrochloride?
(3,3-difluoroazetidin-1-yl)-(1-methyl-4,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)methanone;hydrochloride has a molecular weight of 291.73 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoroazetidin-1-yl)-(1-methyl-4,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)methanone;hydrochloride is sourced from PubChem (CID 162440776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).