6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(4,4-difluoropiperidin-1-yl)-7H-pyrrolo[3,4-b]pyridin-5-one

C21H20F2N4OS — CID 71149724

IUPAC6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(4,4-difluoropiperidin-1-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1c2c(N3CCC(F)(F)CC3)ccnc2CN1CCc1nc2ccccc2s1
InChIInChI=1S/C21H20F2N4OS/c22-21(23)7-11-26(12-8-21)16-5-9-24-15-13-27(20(28)19(15)16)10-6-18-25-14-3-1-2-4-17(14)29-18/h1-5,9H,6-8,10-13H2
InChIKeyHSENBJDJQIXOFV-UHFFFAOYSA-N
MW414.48 g/mol
LogP4.13
Rot. Bonds4

About 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(4,4-difluoropiperidin-1-yl)-7H-pyrrolo[3,4-b]pyridin-5-one

6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(4,4-difluoropiperidin-1-yl)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 71149724) has the molecular formula C21H20F2N4OS and a molecular weight of 414.48 g/mol. Its IUPAC name is 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(4,4-difluoropiperidin-1-yl)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(4,4-difluoropiperidin-1-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID71149724
Molecular FormulaC21H20F2N4OS
Molecular Weight414.48 g/mol
Exact Mass414.13
IUPAC Name6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(4,4-difluoropiperidin-1-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1c2c(N3CCC(F)(F)CC3)ccnc2CN1CCc1nc2ccccc2s1
InChIInChI=1S/C21H20F2N4OS/c22-21(23)7-11-26(12-8-21)16-5-9-24-15-13-27(20(28)19(15)16)10-6-18-25-14-3-1-2-4-17(14)29-18/h1-5,9H,6-8,10-13H2
InChIKeyHSENBJDJQIXOFV-UHFFFAOYSA-N
XLogP4.13
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 71149229
6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(2-methylpyrazol-3-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 71149524
6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-methoxy-4-pyridinyl)-6-(2-quinolin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 159485915
6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(oxetan-3-ylamino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 71149609
2-[2-(1,3-benzothiazol-2-yl)ethyl]-5-methyl-7-morpholin-4-yl-3H-pyrrolo[3,4-c]pyridine-1,6-dione
CID 86296477
4-morpholin-4-yl-6-[2-([1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 71149556
2-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1H-pyrazol-5-yl)-3H-isoindol-1-one
CID 71149498
6-[2-(1,5-dimethylbenzimidazol-2-yl)ethyl]-4-morpholin-4-yl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 71149108
2-[2-[4-(2-methylpyrazol-3-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethyl]-1,3-benzothiazole
CID 141362094
4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 155959977
methyl 1-[2-(1,3-benzothiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168694225
2-[2-(4-ethylpiperidin-1-yl)ethyl]-1,3-benzothiazole
CID 22989637

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(4,4-difluoropiperidin-1-yl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(4,4-difluoropiperidin-1-yl)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 71149724) is 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(4,4-difluoropiperidin-1-yl)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(4,4-difluoropiperidin-1-yl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(4,4-difluoropiperidin-1-yl)-7H-pyrrolo[3,4-b]pyridin-5-one is O=C1c2c(N3CCC(F)(F)CC3)ccnc2CN1CCc1nc2ccccc2s1.
What is the InChIKey of 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(4,4-difluoropiperidin-1-yl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is HSENBJDJQIXOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4OS/c22-21(23)7-11-26(12-8-21)16-5-9-24-15-13-27(20(28)19(15)16)10-6-18-25-14-3-1-2-4-17(14)29-18/h1-5,9H,6-8,10-13H2.
What are the key properties of 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(4,4-difluoropiperidin-1-yl)-7H-pyrrolo[3,4-b]pyridin-5-one?
6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(4,4-difluoropiperidin-1-yl)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 414.48 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(4,4-difluoropiperidin-1-yl)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 71149724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).