2-(2,6-difluorophenyl)-7,7-dihydroxy-4-[4-(2,2,5,5-tetrahydroxypyrrolidine-1-carbonyl)anilino]-6H-pyrrolo[3,4-b]pyridin-5-one

C24H20F2N4O8 — CID 142425404

IUPAC2-(2,6-difluorophenyl)-7,7-dihydroxy-4-[4-(2,2,5,5-tetrahydroxypyrrolidine-1-carbonyl)anilino]-6H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NC(O)(O)c2nc(-c3c(F)cccc3F)cc(Nc3ccc(C(=O)N4C(O)(O)CCC4(O)O)cc3)c21
InChIInChI=1S/C24H20F2N4O8/c25-13-2-1-3-14(26)17(13)15-10-16(18-19(28-15)24(37,38)29-20(18)31)27-12-6-4-11(5-7-12)21(32)30-22(33,34)8-9-23(30,35)36/h1-7,10,33-38H,8-9H2,(H,27,28)(H,29,31)
InChIKeyBZPYJMLHMSMEFF-UHFFFAOYSA-N
MW530.44 g/mol
LogP0.12
Rot. Bonds4

About 2-(2,6-difluorophenyl)-7,7-dihydroxy-4-[4-(2,2,5,5-tetrahydroxypyrrolidine-1-carbonyl)anilino]-6H-pyrrolo[3,4-b]pyridin-5-one

2-(2,6-difluorophenyl)-7,7-dihydroxy-4-[4-(2,2,5,5-tetrahydroxypyrrolidine-1-carbonyl)anilino]-6H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 142425404) has the molecular formula C24H20F2N4O8 and a molecular weight of 530.44 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-7,7-dihydroxy-4-[4-(2,2,5,5-tetrahydroxypyrrolidine-1-carbonyl)anilino]-6H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-7,7-dihydroxy-4-[4-(2,2,5,5-tetrahydroxypyrrolidine-1-carbonyl)anilino]-6H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID142425404
Molecular FormulaC24H20F2N4O8
Molecular Weight530.44 g/mol
Exact Mass530.12
IUPAC Name2-(2,6-difluorophenyl)-7,7-dihydroxy-4-[4-(2,2,5,5-tetrahydroxypyrrolidine-1-carbonyl)anilino]-6H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NC(O)(O)c2nc(-c3c(F)cccc3F)cc(Nc3ccc(C(=O)N4C(O)(O)CCC4(O)O)cc3)c21
InChIInChI=1S/C24H20F2N4O8/c25-13-2-1-3-14(26)17(13)15-10-16(18-19(28-15)24(37,38)29-20(18)31)27-12-6-4-11(5-7-12)21(32)30-22(33,34)8-9-23(30,35)36/h1-7,10,33-38H,8-9H2,(H,27,28)(H,29,31)
InChIKeyBZPYJMLHMSMEFF-UHFFFAOYSA-N
XLogP0.12
TPSA195.71 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.44
LogP ≤ 50.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-7,7-dihydroxy-4-[4-(2,2,5,5-tetrahydroxypyrrolidine-1-carbonyl)anilino]-6H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-(2,6-difluorophenyl)-7,7-dihydroxy-4-[4-(2,2,5,5-tetrahydroxypyrrolidine-1-carbonyl)anilino]-6H-pyrrolo[3,4-b]pyridin-5-one (CID 142425404) is 2-(2,6-difluorophenyl)-7,7-dihydroxy-4-[4-(2,2,5,5-tetrahydroxypyrrolidine-1-carbonyl)anilino]-6H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-(2,6-difluorophenyl)-7,7-dihydroxy-4-[4-(2,2,5,5-tetrahydroxypyrrolidine-1-carbonyl)anilino]-6H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-7,7-dihydroxy-4-[4-(2,2,5,5-tetrahydroxypyrrolidine-1-carbonyl)anilino]-6H-pyrrolo[3,4-b]pyridin-5-one is O=C1NC(O)(O)c2nc(-c3c(F)cccc3F)cc(Nc3ccc(C(=O)N4C(O)(O)CCC4(O)O)cc3)c21.
What is the InChIKey of 2-(2,6-difluorophenyl)-7,7-dihydroxy-4-[4-(2,2,5,5-tetrahydroxypyrrolidine-1-carbonyl)anilino]-6H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is BZPYJMLHMSMEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N4O8/c25-13-2-1-3-14(26)17(13)15-10-16(18-19(28-15)24(37,38)29-20(18)31)27-12-6-4-11(5-7-12)21(32)30-22(33,34)8-9-23(30,35)36/h1-7,10,33-38H,8-9H2,(H,27,28)(H,29,31).
What are the key properties of 2-(2,6-difluorophenyl)-7,7-dihydroxy-4-[4-(2,2,5,5-tetrahydroxypyrrolidine-1-carbonyl)anilino]-6H-pyrrolo[3,4-b]pyridin-5-one?
2-(2,6-difluorophenyl)-7,7-dihydroxy-4-[4-(2,2,5,5-tetrahydroxypyrrolidine-1-carbonyl)anilino]-6H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 530.44 g/mol, XLogP of 0.12, 4 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-7,7-dihydroxy-4-[4-(2,2,5,5-tetrahydroxypyrrolidine-1-carbonyl)anilino]-6H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 142425404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).