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

C27H16F3N7O3S — CID 53262400

IUPACN-[2,4-difluoro-3-[5-(1-pyrazin-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)c2cccc(F)c2)c1F)c1c[nH]c2ncc(-c3cnn(-c4cnccn4)c3)cc12
InChIInChI=1S/C27H16F3N7O3S/c28-17-2-1-3-18(9-17)41(39,40)36-22-5-4-21(29)24(25(22)30)26(38)20-12-34-27-19(20)8-15(10-33-27)16-11-35-37(14-16)23-13-31-6-7-32-23/h1-14,36H,(H,33,34)
InChIKeyLPJUWNMBTWRQAB-UHFFFAOYSA-N
MW575.53 g/mol
LogP4.65
Rot. Bonds7

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

N-[2,4-difluoro-3-[5-(1-pyrazin-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide (PubChem CID 53262400) has the molecular formula C27H16F3N7O3S and a molecular weight of 575.53 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(1-pyrazin-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[5-(1-pyrazin-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
PubChem CID53262400
Molecular FormulaC27H16F3N7O3S
Molecular Weight575.53 g/mol
Exact Mass575.10
IUPAC NameN-[2,4-difluoro-3-[5-(1-pyrazin-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)c2cccc(F)c2)c1F)c1c[nH]c2ncc(-c3cnn(-c4cnccn4)c3)cc12
InChIInChI=1S/C27H16F3N7O3S/c28-17-2-1-3-18(9-17)41(39,40)36-22-5-4-21(29)24(25(22)30)26(38)20-12-34-27-19(20)8-15(10-33-27)16-11-35-37(14-16)23-13-31-6-7-32-23/h1-14,36H,(H,33,34)
InChIKeyLPJUWNMBTWRQAB-UHFFFAOYSA-N
XLogP4.65
TPSA135.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.53
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2,4-difluoro-3-[5-(1-pyrazin-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-(1-pyrazin-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[5-(1-pyrazin-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide (CID 53262400) is N-[2,4-difluoro-3-[5-(1-pyrazin-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[5-(1-pyrazin-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[5-(1-pyrazin-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide is O=C(c1c(F)ccc(NS(=O)(=O)c2cccc(F)c2)c1F)c1c[nH]c2ncc(-c3cnn(-c4cnccn4)c3)cc12.
What is the InChIKey of N-[2,4-difluoro-3-[5-(1-pyrazin-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide?
The InChIKey is LPJUWNMBTWRQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16F3N7O3S/c28-17-2-1-3-18(9-17)41(39,40)36-22-5-4-21(29)24(25(22)30)26(38)20-12-34-27-19(20)8-15(10-33-27)16-11-35-37(14-16)23-13-31-6-7-32-23/h1-14,36H,(H,33,34).
What are the key properties of N-[2,4-difluoro-3-[5-(1-pyrazin-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide?
N-[2,4-difluoro-3-[5-(1-pyrazin-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide has a molecular weight of 575.53 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[5-(1-pyrazin-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 53262400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).