7-(4-fluorophenyl)-4-[2-hydroxy-4-[2-[(3-methylsulfonylphenyl)carbamoyl]-6-oxo-1H-pyrrolo[2,3-b]pyridin-7-yl]phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

C39H28FN7O7S2 — CID 123889222

IUPAC7-(4-fluorophenyl)-4-[2-hydroxy-4-[2-[(3-methylsulfonylphenyl)carbamoyl]-6-oxo-1H-pyrrolo[2,3-b]pyridin-7-yl]phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCc1cnc(NC(=O)c2cc3c(-c4ccc(-n5c(=O)ccc6cc(C(=O)Nc7cccc(S(C)(=O)=O)c7)[nH]c65)cc4O)cc(=O)n(-c4ccc(F)cc4)c3[nH]2)s1
InChIInChI=1S/C39H28FN7O7S2/c1-20-19-41-39(55-20)45-38(52)31-17-29-28(18-34(50)46(36(29)44-31)24-9-7-22(40)8-10-24)27-12-11-25(16-32(27)48)47-33(49)13-6-21-14-30(43-35(21)47)37(51)42-23-4-3-5-26(15-23)56(2,53)54/h3-19,43-44,48H,1-2H3,(H,42,51)(H,41,45,52)
InChIKeyOWJUDQAEKWIHAM-UHFFFAOYSA-N
MW789.83 g/mol
LogP6.14
Rot. Bonds8

About 7-(4-fluorophenyl)-4-[2-hydroxy-4-[2-[(3-methylsulfonylphenyl)carbamoyl]-6-oxo-1H-pyrrolo[2,3-b]pyridin-7-yl]phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

7-(4-fluorophenyl)-4-[2-hydroxy-4-[2-[(3-methylsulfonylphenyl)carbamoyl]-6-oxo-1H-pyrrolo[2,3-b]pyridin-7-yl]phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 123889222) has the molecular formula C39H28FN7O7S2 and a molecular weight of 789.83 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-4-[2-hydroxy-4-[2-[(3-methylsulfonylphenyl)carbamoyl]-6-oxo-1H-pyrrolo[2,3-b]pyridin-7-yl]phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name7-(4-fluorophenyl)-4-[2-hydroxy-4-[2-[(3-methylsulfonylphenyl)carbamoyl]-6-oxo-1H-pyrrolo[2,3-b]pyridin-7-yl]phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID123889222
Molecular FormulaC39H28FN7O7S2
Molecular Weight789.83 g/mol
Exact Mass789.15
IUPAC Name7-(4-fluorophenyl)-4-[2-hydroxy-4-[2-[(3-methylsulfonylphenyl)carbamoyl]-6-oxo-1H-pyrrolo[2,3-b]pyridin-7-yl]phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCc1cnc(NC(=O)c2cc3c(-c4ccc(-n5c(=O)ccc6cc(C(=O)Nc7cccc(S(C)(=O)=O)c7)[nH]c65)cc4O)cc(=O)n(-c4ccc(F)cc4)c3[nH]2)s1
InChIInChI=1S/C39H28FN7O7S2/c1-20-19-41-39(55-20)45-38(52)31-17-29-28(18-34(50)46(36(29)44-31)24-9-7-22(40)8-10-24)27-12-11-25(16-32(27)48)47-33(49)13-6-21-14-30(43-35(21)47)37(51)42-23-4-3-5-26(15-23)56(2,53)54/h3-19,43-44,48H,1-2H3,(H,42,51)(H,41,45,52)
InChIKeyOWJUDQAEKWIHAM-UHFFFAOYSA-N
XLogP6.14
TPSA201.04 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500789.83
LogP ≤ 56.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 7-(4-fluorophenyl)-4-[2-hydroxy-4-[2-[(3-methylsulfonylphenyl)carbamoyl]-6-oxo-1H-pyrrolo[2,3-b]pyridin-7-yl]phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrrolo[2,3-b]pyridine-2-carboxamide with MolForge

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Related Compounds

ethane;7-(4-fluorophenyl)-N-(5-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;7-(3-hydroxyphenyl)-N-(3-methylsulfonylphenyl)-6-oxo-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 144601861

Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-4-[2-hydroxy-4-[2-[(3-methylsulfonylphenyl)carbamoyl]-6-oxo-1H-pyrrolo[2,3-b]pyridin-7-yl]phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 7-(4-fluorophenyl)-4-[2-hydroxy-4-[2-[(3-methylsulfonylphenyl)carbamoyl]-6-oxo-1H-pyrrolo[2,3-b]pyridin-7-yl]phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 123889222) is 7-(4-fluorophenyl)-4-[2-hydroxy-4-[2-[(3-methylsulfonylphenyl)carbamoyl]-6-oxo-1H-pyrrolo[2,3-b]pyridin-7-yl]phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 7-(4-fluorophenyl)-4-[2-hydroxy-4-[2-[(3-methylsulfonylphenyl)carbamoyl]-6-oxo-1H-pyrrolo[2,3-b]pyridin-7-yl]phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 7-(4-fluorophenyl)-4-[2-hydroxy-4-[2-[(3-methylsulfonylphenyl)carbamoyl]-6-oxo-1H-pyrrolo[2,3-b]pyridin-7-yl]phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is Cc1cnc(NC(=O)c2cc3c(-c4ccc(-n5c(=O)ccc6cc(C(=O)Nc7cccc(S(C)(=O)=O)c7)[nH]c65)cc4O)cc(=O)n(-c4ccc(F)cc4)c3[nH]2)s1.
What is the InChIKey of 7-(4-fluorophenyl)-4-[2-hydroxy-4-[2-[(3-methylsulfonylphenyl)carbamoyl]-6-oxo-1H-pyrrolo[2,3-b]pyridin-7-yl]phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is OWJUDQAEKWIHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28FN7O7S2/c1-20-19-41-39(55-20)45-38(52)31-17-29-28(18-34(50)46(36(29)44-31)24-9-7-22(40)8-10-24)27-12-11-25(16-32(27)48)47-33(49)13-6-21-14-30(43-35(21)47)37(51)42-23-4-3-5-26(15-23)56(2,53)54/h3-19,43-44,48H,1-2H3,(H,42,51)(H,41,45,52).
What are the key properties of 7-(4-fluorophenyl)-4-[2-hydroxy-4-[2-[(3-methylsulfonylphenyl)carbamoyl]-6-oxo-1H-pyrrolo[2,3-b]pyridin-7-yl]phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
7-(4-fluorophenyl)-4-[2-hydroxy-4-[2-[(3-methylsulfonylphenyl)carbamoyl]-6-oxo-1H-pyrrolo[2,3-b]pyridin-7-yl]phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 789.83 g/mol, XLogP of 6.14, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-4-[2-hydroxy-4-[2-[(3-methylsulfonylphenyl)carbamoyl]-6-oxo-1H-pyrrolo[2,3-b]pyridin-7-yl]phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 123889222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).