N-[2,4-difluoro-3-[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfinamide

C23H13F3N4O3S — CID 123240784

IUPACN-[2,4-difluoro-3-[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfinamide
SMILESO=C(c1c(F)ccc(NS(=O)c2cccc(F)c2)c1F)c1c[nH]c2ncc(-c3cnco3)cc12
InChIInChI=1S/C23H13F3N4O3S/c24-13-2-1-3-14(7-13)34(32)30-18-5-4-17(25)20(21(18)26)22(31)16-9-29-23-15(16)6-12(8-28-23)19-10-27-11-33-19/h1-11,30H,(H,28,29)
InChIKeyCCHRRIGBKIMITR-UHFFFAOYSA-N
MW482.44 g/mol
LogP5.00
Rot. Bonds6

About N-[2,4-difluoro-3-[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfinamide

N-[2,4-difluoro-3-[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfinamide (PubChem CID 123240784) has the molecular formula C23H13F3N4O3S and a molecular weight of 482.44 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfinamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfinamide
PubChem CID123240784
Molecular FormulaC23H13F3N4O3S
Molecular Weight482.44 g/mol
Exact Mass482.07
IUPAC NameN-[2,4-difluoro-3-[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfinamide
SMILESO=C(c1c(F)ccc(NS(=O)c2cccc(F)c2)c1F)c1c[nH]c2ncc(-c3cnco3)cc12
InChIInChI=1S/C23H13F3N4O3S/c24-13-2-1-3-14(7-13)34(32)30-18-5-4-17(25)20(21(18)26)22(31)16-9-29-23-15(16)6-12(8-28-23)19-10-27-11-33-19/h1-11,30H,(H,28,29)
InChIKeyCCHRRIGBKIMITR-UHFFFAOYSA-N
XLogP5.00
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.44
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfinamide?
The IUPAC name of N-[2,4-difluoro-3-[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfinamide (CID 123240784) is N-[2,4-difluoro-3-[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfinamide.
What is the SMILES notation for N-[2,4-difluoro-3-[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfinamide?
The canonical SMILES for N-[2,4-difluoro-3-[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfinamide is O=C(c1c(F)ccc(NS(=O)c2cccc(F)c2)c1F)c1c[nH]c2ncc(-c3cnco3)cc12.
What is the InChIKey of N-[2,4-difluoro-3-[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfinamide?
The InChIKey is CCHRRIGBKIMITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F3N4O3S/c24-13-2-1-3-14(7-13)34(32)30-18-5-4-17(25)20(21(18)26)22(31)16-9-29-23-15(16)6-12(8-28-23)19-10-27-11-33-19/h1-11,30H,(H,28,29).
What are the key properties of N-[2,4-difluoro-3-[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfinamide?
N-[2,4-difluoro-3-[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfinamide has a molecular weight of 482.44 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfinamide is sourced from PubChem (CID 123240784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).