(3R)-3-[3-[2-[4,5-difluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one

C28H22F2N4O4S2 — CID 163303192

IUPAC(3R)-3-[3-[2-[4,5-difluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(-c4cccc([C@]5(O)CCN(C)C5=O)c4)cs3)c3c(F)c(F)cnc32)cc1
InChIInChI=1S/C28H22F2N4O4S2/c1-16-6-8-19(9-7-16)40(37,38)34-14-20(23-24(30)21(29)13-31-25(23)34)26-32-22(15-39-26)17-4-3-5-18(12-17)28(36)10-11-33(2)27(28)35/h3-9,12-15,36H,10-11H2,1-2H3/t28-/m1/s1
InChIKeyYBIROMBSAKDJEA-MUUNZHRXSA-N
MW580.64 g/mol
LogP4.70
Rot. Bonds5

About (3R)-3-[3-[2-[4,5-difluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one

(3R)-3-[3-[2-[4,5-difluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 163303192) has the molecular formula C28H22F2N4O4S2 and a molecular weight of 580.64 g/mol. Its IUPAC name is (3R)-3-[3-[2-[4,5-difluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[3-[2-[4,5-difluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID163303192
Molecular FormulaC28H22F2N4O4S2
Molecular Weight580.64 g/mol
Exact Mass580.11
IUPAC Name(3R)-3-[3-[2-[4,5-difluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(-c4cccc([C@]5(O)CCN(C)C5=O)c4)cs3)c3c(F)c(F)cnc32)cc1
InChIInChI=1S/C28H22F2N4O4S2/c1-16-6-8-19(9-7-16)40(37,38)34-14-20(23-24(30)21(29)13-31-25(23)34)26-32-22(15-39-26)17-4-3-5-18(12-17)28(36)10-11-33(2)27(28)35/h3-9,12-15,36H,10-11H2,1-2H3/t28-/m1/s1
InChIKeyYBIROMBSAKDJEA-MUUNZHRXSA-N
XLogP4.70
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.64
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-3-[3-[2-[4,5-difluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[2-[4,5-difluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of (3R)-3-[3-[2-[4,5-difluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 163303192) is (3R)-3-[3-[2-[4,5-difluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[3-[2-[4,5-difluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for (3R)-3-[3-[2-[4,5-difluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one is Cc1ccc(S(=O)(=O)n2cc(-c3nc(-c4cccc([C@]5(O)CCN(C)C5=O)c4)cs3)c3c(F)c(F)cnc32)cc1.
What is the InChIKey of (3R)-3-[3-[2-[4,5-difluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is YBIROMBSAKDJEA-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H22F2N4O4S2/c1-16-6-8-19(9-7-16)40(37,38)34-14-20(23-24(30)21(29)13-31-25(23)34)26-32-22(15-39-26)17-4-3-5-18(12-17)28(36)10-11-33(2)27(28)35/h3-9,12-15,36H,10-11H2,1-2H3/t28-/m1/s1.
What are the key properties of (3R)-3-[3-[2-[4,5-difluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one?
(3R)-3-[3-[2-[4,5-difluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 580.64 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[2-[4,5-difluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 163303192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).