3-[2-(difluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one

C17H21F2N3O2 — CID 92584371

IUPAC3-[2-(difluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
SMILESC[C@@H]1CN(C(=O)CCn2c(C(F)F)cc3cccnc32)C[C@@H](C)O1
InChIInChI=1S/C17H21F2N3O2/c1-11-9-21(10-12(2)24-11)15(23)5-7-22-14(16(18)19)8-13-4-3-6-20-17(13)22/h3-4,6,8,11-12,16H,5,7,9-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyCJTZXOCUCVLQJD-VXGBXAGGSA-N
MW337.37 g/mol
LogP3.00
Rot. Bonds4

About 3-[2-(difluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one

3-[2-(difluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one (PubChem CID 92584371) has the molecular formula C17H21F2N3O2 and a molecular weight of 337.37 g/mol. Its IUPAC name is 3-[2-(difluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one.

Molecular Properties

Compound Name3-[2-(difluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
PubChem CID92584371
Molecular FormulaC17H21F2N3O2
Molecular Weight337.37 g/mol
Exact Mass337.16
IUPAC Name3-[2-(difluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
SMILESC[C@@H]1CN(C(=O)CCn2c(C(F)F)cc3cccnc32)C[C@@H](C)O1
InChIInChI=1S/C17H21F2N3O2/c1-11-9-21(10-12(2)24-11)15(23)5-7-22-14(16(18)19)8-13-4-3-6-20-17(13)22/h3-4,6,8,11-12,16H,5,7,9-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyCJTZXOCUCVLQJD-VXGBXAGGSA-N
XLogP3.00
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,6-dimethylmorpholin-4-yl)-2-[2-[(2S)-oxolan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]ethanone;hydrochloride
CID 171700060
3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-1,8-naphthyridin-2-one
CID 7619317
1-[(3S)-3-methylpiperidin-1-yl]-3-(2-pyridin-4-ylpyrrolo[2,3-b]pyridin-1-yl)propan-1-one
CID 92584001
3-(2,6-dimethylmorpholine-4-carbonyl)-1-[(4-methylphenyl)methyl]-1,8-naphthyridin-2-one
CID 43995935
1-(2,6-dimethylmorpholin-4-yl)-3-(7-methylindazol-1-yl)propan-1-one
CID 75767441
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-phenylbutan-1-one
CID 807657
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridin-2-ylsulfanylethanone
CID 25337251
[2-(difluoromethyl)-4-pyridinyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 166390626
N-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]-1H-indole-2-carboxamide
CID 94800993
1-(2,6-dimethylmorpholin-4-yl)-2-pyridin-3-yloxyethanone
CID 110487906
1-(2,6-dimethylmorpholin-4-yl)-3-(6-methylindazol-1-yl)propan-1-one
CID 75767368
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-isoquinolin-1-ylsulfanylethanone
CID 27235556

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one?
The IUPAC name of 3-[2-(difluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one (CID 92584371) is 3-[2-(difluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one.
What is the SMILES notation for 3-[2-(difluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one?
The canonical SMILES for 3-[2-(difluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one is C[C@@H]1CN(C(=O)CCn2c(C(F)F)cc3cccnc32)C[C@@H](C)O1.
What is the InChIKey of 3-[2-(difluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one?
The InChIKey is CJTZXOCUCVLQJD-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H21F2N3O2/c1-11-9-21(10-12(2)24-11)15(23)5-7-22-14(16(18)19)8-13-4-3-6-20-17(13)22/h3-4,6,8,11-12,16H,5,7,9-10H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of 3-[2-(difluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one?
3-[2-(difluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one has a molecular weight of 337.37 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one is sourced from PubChem (CID 92584371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).