N-[2,4-difluoro-3-[5-(6H-[1,2]thiazolo[4,5-c]pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide

C23H19F2N5O3S2 — CID 123781187

IUPACN-[2,4-difluoro-3-[5-(6H-[1,2]thiazolo[4,5-c]pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(N4C=c5cnsc5=CC4)cc23)c1F
InChIInChI=1S/C23H19F2N5O3S2/c1-2-7-35(32,33)29-18-4-3-17(24)20(21(18)25)22(31)16-11-27-23-15(16)8-14(10-26-23)30-6-5-19-13(12-30)9-28-34-19/h3-5,8-12,29H,2,6-7H2,1H3,(H,26,27)
InChIKeyBKPQQYDSCJFUSI-UHFFFAOYSA-N
MW515.57 g/mol
LogP2.72
Rot. Bonds7

About N-[2,4-difluoro-3-[5-(6H-[1,2]thiazolo[4,5-c]pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide

N-[2,4-difluoro-3-[5-(6H-[1,2]thiazolo[4,5-c]pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 123781187) has the molecular formula C23H19F2N5O3S2 and a molecular weight of 515.57 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(6H-[1,2]thiazolo[4,5-c]pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[5-(6H-[1,2]thiazolo[4,5-c]pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
PubChem CID123781187
Molecular FormulaC23H19F2N5O3S2
Molecular Weight515.57 g/mol
Exact Mass515.09
IUPAC NameN-[2,4-difluoro-3-[5-(6H-[1,2]thiazolo[4,5-c]pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(N4C=c5cnsc5=CC4)cc23)c1F
InChIInChI=1S/C23H19F2N5O3S2/c1-2-7-35(32,33)29-18-4-3-17(24)20(21(18)25)22(31)16-11-27-23-15(16)8-14(10-26-23)30-6-5-19-13(12-30)9-28-34-19/h3-5,8-12,29H,2,6-7H2,1H3,(H,26,27)
InChIKeyBKPQQYDSCJFUSI-UHFFFAOYSA-N
XLogP2.72
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2,4-difluoro-3-[5-(6H-[1,2]thiazolo[4,5-c]pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-(6H-[1,2]thiazolo[4,5-c]pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[5-(6H-[1,2]thiazolo[4,5-c]pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (CID 123781187) is N-[2,4-difluoro-3-[5-(6H-[1,2]thiazolo[4,5-c]pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[5-(6H-[1,2]thiazolo[4,5-c]pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[5-(6H-[1,2]thiazolo[4,5-c]pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(N4C=c5cnsc5=CC4)cc23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[5-(6H-[1,2]thiazolo[4,5-c]pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The InChIKey is BKPQQYDSCJFUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O3S2/c1-2-7-35(32,33)29-18-4-3-17(24)20(21(18)25)22(31)16-11-27-23-15(16)8-14(10-26-23)30-6-5-19-13(12-30)9-28-34-19/h3-5,8-12,29H,2,6-7H2,1H3,(H,26,27).
What are the key properties of N-[2,4-difluoro-3-[5-(6H-[1,2]thiazolo[4,5-c]pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-[5-(6H-[1,2]thiazolo[4,5-c]pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 515.57 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[5-(6H-[1,2]thiazolo[4,5-c]pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 123781187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).