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

C27H16F3N5O3S — CID 58368837

IUPACN-[2,4-difluoro-3-[5-(1H-indazol-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(-c3cccc4[nH]ncc34)cc12
InChIInChI=1S/C27H16F3N5O3S/c28-15-3-1-4-16(10-15)39(37,38)35-23-8-7-21(29)24(25(23)30)26(36)20-12-32-27-18(20)9-14(11-31-27)17-5-2-6-22-19(17)13-33-34-22/h1-13,35H,(H,31,32)(H,33,34)
InChIKeyAEVUOSPCJWKXEB-UHFFFAOYSA-N
MW547.52 g/mol
LogP5.56
Rot. Bonds6

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

N-[2,4-difluoro-3-[5-(1H-indazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide (PubChem CID 58368837) has the molecular formula C27H16F3N5O3S and a molecular weight of 547.52 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(1H-indazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[5-(1H-indazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
PubChem CID58368837
Molecular FormulaC27H16F3N5O3S
Molecular Weight547.52 g/mol
Exact Mass547.09
IUPAC NameN-[2,4-difluoro-3-[5-(1H-indazol-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(-c3cccc4[nH]ncc34)cc12
InChIInChI=1S/C27H16F3N5O3S/c28-15-3-1-4-16(10-15)39(37,38)35-23-8-7-21(29)24(25(23)30)26(36)20-12-32-27-18(20)9-14(11-31-27)17-5-2-6-22-19(17)13-33-34-22/h1-13,35H,(H,31,32)(H,33,34)
InChIKeyAEVUOSPCJWKXEB-UHFFFAOYSA-N
XLogP5.56
TPSA120.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.52
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-(1H-indazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[5-(1H-indazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide (CID 58368837) is N-[2,4-difluoro-3-[5-(1H-indazol-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-(1H-indazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[5-(1H-indazol-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(-c3cccc4[nH]ncc34)cc12.
What is the InChIKey of N-[2,4-difluoro-3-[5-(1H-indazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide?
The InChIKey is AEVUOSPCJWKXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16F3N5O3S/c28-15-3-1-4-16(10-15)39(37,38)35-23-8-7-21(29)24(25(23)30)26(36)20-12-32-27-18(20)9-14(11-31-27)17-5-2-6-22-19(17)13-33-34-22/h1-13,35H,(H,31,32)(H,33,34).
What are the key properties of N-[2,4-difluoro-3-[5-(1H-indazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide?
N-[2,4-difluoro-3-[5-(1H-indazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide has a molecular weight of 547.52 g/mol, XLogP of 5.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[5-(1H-indazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 58368837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).