N-[2,6-difluoro-3-[5-(3-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide

C23H20F2N4O3S — CID 164938998

IUPACN-[2,6-difluoro-3-[5-(3-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2c[nH]c3ncc(-c4ccncc4C)cc23)c1F
InChIInChI=1S/C23H20F2N4O3S/c1-3-8-33(31,32)29-21-19(24)5-4-16(20(21)25)22(30)18-12-28-23-17(18)9-14(11-27-23)15-6-7-26-10-13(15)2/h4-7,9-12,29H,3,8H2,1-2H3,(H,27,28)
InChIKeyZMMHWASXFVJFOR-UHFFFAOYSA-N
MW470.50 g/mol
LogP4.59
Rot. Bonds7

About N-[2,6-difluoro-3-[5-(3-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide

N-[2,6-difluoro-3-[5-(3-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 164938998) has the molecular formula C23H20F2N4O3S and a molecular weight of 470.50 g/mol. Its IUPAC name is N-[2,6-difluoro-3-[5-(3-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,6-difluoro-3-[5-(3-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
PubChem CID164938998
Molecular FormulaC23H20F2N4O3S
Molecular Weight470.50 g/mol
Exact Mass470.12
IUPAC NameN-[2,6-difluoro-3-[5-(3-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2c[nH]c3ncc(-c4ccncc4C)cc23)c1F
InChIInChI=1S/C23H20F2N4O3S/c1-3-8-33(31,32)29-21-19(24)5-4-16(20(21)25)22(30)18-12-28-23-17(18)9-14(11-27-23)15-6-7-26-10-13(15)2/h4-7,9-12,29H,3,8H2,1-2H3,(H,27,28)
InChIKeyZMMHWASXFVJFOR-UHFFFAOYSA-N
XLogP4.59
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2,6-difluoro-3-[5-(3-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,6-difluoro-3-[5-(3-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (CID 164938998) is N-[2,6-difluoro-3-[5-(3-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,6-difluoro-3-[5-(3-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,6-difluoro-3-[5-(3-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2c[nH]c3ncc(-c4ccncc4C)cc23)c1F.
What is the InChIKey of N-[2,6-difluoro-3-[5-(3-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The InChIKey is ZMMHWASXFVJFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O3S/c1-3-8-33(31,32)29-21-19(24)5-4-16(20(21)25)22(30)18-12-28-23-17(18)9-14(11-27-23)15-6-7-26-10-13(15)2/h4-7,9-12,29H,3,8H2,1-2H3,(H,27,28).
What are the key properties of N-[2,6-difluoro-3-[5-(3-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
N-[2,6-difluoro-3-[5-(3-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 470.50 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-difluoro-3-[5-(3-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 164938998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).