1-[3-[(3R,5S)-1-[(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)methyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone

C23H25FN4O2S — CID 146444619

IUPAC1-[3-[(3R,5S)-1-[(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)methyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone
SMILESCC(=O)N1Cc2cc(O[C@@H]3C[C@H](C)N(Cc4cc5nc(C)sc5cc4F)C3)cnc2C1
InChIInChI=1S/C23H25FN4O2S/c1-13-4-19(30-18-5-17-10-28(15(3)29)12-22(17)25-8-18)11-27(13)9-16-6-21-23(7-20(16)24)31-14(2)26-21/h5-8,13,19H,4,9-12H2,1-3H3/t13-,19+/m0/s1
InChIKeyHDEZEDNSDNXGSS-ORAYPTAESA-N
MW440.54 g/mol
LogP4.04
Rot. Bonds4

About 1-[3-[(3R,5S)-1-[(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)methyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone

1-[3-[(3R,5S)-1-[(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)methyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone (PubChem CID 146444619) has the molecular formula C23H25FN4O2S and a molecular weight of 440.54 g/mol. Its IUPAC name is 1-[3-[(3R,5S)-1-[(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)methyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone.

Molecular Properties

Compound Name1-[3-[(3R,5S)-1-[(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)methyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone
PubChem CID146444619
Molecular FormulaC23H25FN4O2S
Molecular Weight440.54 g/mol
Exact Mass440.17
IUPAC Name1-[3-[(3R,5S)-1-[(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)methyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone
SMILESCC(=O)N1Cc2cc(O[C@@H]3C[C@H](C)N(Cc4cc5nc(C)sc5cc4F)C3)cnc2C1
InChIInChI=1S/C23H25FN4O2S/c1-13-4-19(30-18-5-17-10-28(15(3)29)12-22(17)25-8-18)11-27(13)9-16-6-21-23(7-20(16)24)31-14(2)26-21/h5-8,13,19H,4,9-12H2,1-3H3/t13-,19+/m0/s1
InChIKeyHDEZEDNSDNXGSS-ORAYPTAESA-N
XLogP4.04
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3R,5S)-1-[(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)methyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone?
The IUPAC name of 1-[3-[(3R,5S)-1-[(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)methyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone (CID 146444619) is 1-[3-[(3R,5S)-1-[(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)methyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone.
What is the SMILES notation for 1-[3-[(3R,5S)-1-[(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)methyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone?
The canonical SMILES for 1-[3-[(3R,5S)-1-[(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)methyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone is CC(=O)N1Cc2cc(O[C@@H]3C[C@H](C)N(Cc4cc5nc(C)sc5cc4F)C3)cnc2C1.
What is the InChIKey of 1-[3-[(3R,5S)-1-[(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)methyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone?
The InChIKey is HDEZEDNSDNXGSS-ORAYPTAESA-N. The full InChI is InChI=1S/C23H25FN4O2S/c1-13-4-19(30-18-5-17-10-28(15(3)29)12-22(17)25-8-18)11-27(13)9-16-6-21-23(7-20(16)24)31-14(2)26-21/h5-8,13,19H,4,9-12H2,1-3H3/t13-,19+/m0/s1.
What are the key properties of 1-[3-[(3R,5S)-1-[(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)methyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone?
1-[3-[(3R,5S)-1-[(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)methyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone has a molecular weight of 440.54 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3R,5S)-1-[(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)methyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone is sourced from PubChem (CID 146444619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).