2-(2,6-difluorophenyl)-4-[(2,2-dihydroxy-1,3-dihydro-2-benzothiophen-5-yl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

C21H17F2N3O3S — CID 122507174

IUPAC2-(2,6-difluorophenyl)-4-[(2,2-dihydroxy-1,3-dihydro-2-benzothiophen-5-yl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc4c(c3)CS(O)(O)C4)c21
InChIInChI=1S/C21H17F2N3O3S/c22-14-2-1-3-15(23)19(14)16-7-17(20-18(26-16)8-24-21(20)27)25-13-5-4-11-9-30(28,29)10-12(11)6-13/h1-7,28-29H,8-10H2,(H,24,27)(H,25,26)
InChIKeyWPZJMICOOCNXDZ-UHFFFAOYSA-N
MW429.45 g/mol
LogP4.78
Rot. Bonds3

About 2-(2,6-difluorophenyl)-4-[(2,2-dihydroxy-1,3-dihydro-2-benzothiophen-5-yl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

2-(2,6-difluorophenyl)-4-[(2,2-dihydroxy-1,3-dihydro-2-benzothiophen-5-yl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 122507174) has the molecular formula C21H17F2N3O3S and a molecular weight of 429.45 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[(2,2-dihydroxy-1,3-dihydro-2-benzothiophen-5-yl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[(2,2-dihydroxy-1,3-dihydro-2-benzothiophen-5-yl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
PubChem CID122507174
Molecular FormulaC21H17F2N3O3S
Molecular Weight429.45 g/mol
Exact Mass429.10
IUPAC Name2-(2,6-difluorophenyl)-4-[(2,2-dihydroxy-1,3-dihydro-2-benzothiophen-5-yl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc4c(c3)CS(O)(O)C4)c21
InChIInChI=1S/C21H17F2N3O3S/c22-14-2-1-3-15(23)19(14)16-7-17(20-18(26-16)8-24-21(20)27)25-13-5-4-11-9-30(28,29)10-12(11)6-13/h1-7,28-29H,8-10H2,(H,24,27)(H,25,26)
InChIKeyWPZJMICOOCNXDZ-UHFFFAOYSA-N
XLogP4.78
TPSA94.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-(2,6-difluorophenyl)-4-[(2,2-dihydroxy-1,3-dihydro-2-benzothiophen-5-yl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[(2,2-dihydroxy-1,3-dihydro-2-benzothiophen-5-yl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-(2,6-difluorophenyl)-4-[(2,2-dihydroxy-1,3-dihydro-2-benzothiophen-5-yl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (CID 122507174) is 2-(2,6-difluorophenyl)-4-[(2,2-dihydroxy-1,3-dihydro-2-benzothiophen-5-yl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[(2,2-dihydroxy-1,3-dihydro-2-benzothiophen-5-yl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-[(2,2-dihydroxy-1,3-dihydro-2-benzothiophen-5-yl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is O=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc4c(c3)CS(O)(O)C4)c21.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[(2,2-dihydroxy-1,3-dihydro-2-benzothiophen-5-yl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The InChIKey is WPZJMICOOCNXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O3S/c22-14-2-1-3-15(23)19(14)16-7-17(20-18(26-16)8-24-21(20)27)25-13-5-4-11-9-30(28,29)10-12(11)6-13/h1-7,28-29H,8-10H2,(H,24,27)(H,25,26).
What are the key properties of 2-(2,6-difluorophenyl)-4-[(2,2-dihydroxy-1,3-dihydro-2-benzothiophen-5-yl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
2-(2,6-difluorophenyl)-4-[(2,2-dihydroxy-1,3-dihydro-2-benzothiophen-5-yl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 429.45 g/mol, XLogP of 4.78, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-[(2,2-dihydroxy-1,3-dihydro-2-benzothiophen-5-yl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 122507174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).