N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-chloro-4-fluorobenzenesulfonamide

C24H17BrClFN6O2S — CID 58345260

IUPACN-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-chloro-4-fluorobenzenesulfonamide
SMILESNc1ncccc1-c1nc2cc(Br)cnc2n1-c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C24H17BrClFN6O2S/c25-15-10-21-24(30-13-15)33(23(32-21)18-2-1-9-29-22(18)28)16-5-3-14(4-6-16)12-31-36(34,35)17-7-8-20(27)19(26)11-17/h1-11,13,31H,12H2,(H2,28,29)
InChIKeyYQLCGVDBJIALRT-UHFFFAOYSA-N
MW587.86 g/mol
LogP5.10
Rot. Bonds6

About N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-chloro-4-fluorobenzenesulfonamide

N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-chloro-4-fluorobenzenesulfonamide (PubChem CID 58345260) has the molecular formula C24H17BrClFN6O2S and a molecular weight of 587.86 g/mol. Its IUPAC name is N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-chloro-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-chloro-4-fluorobenzenesulfonamide
PubChem CID58345260
Molecular FormulaC24H17BrClFN6O2S
Molecular Weight587.86 g/mol
Exact Mass586.00
IUPAC NameN-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-chloro-4-fluorobenzenesulfonamide
SMILESNc1ncccc1-c1nc2cc(Br)cnc2n1-c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C24H17BrClFN6O2S/c25-15-10-21-24(30-13-15)33(23(32-21)18-2-1-9-29-22(18)28)16-5-3-14(4-6-16)12-31-36(34,35)17-7-8-20(27)19(26)11-17/h1-11,13,31H,12H2,(H2,28,29)
InChIKeyYQLCGVDBJIALRT-UHFFFAOYSA-N
XLogP5.10
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.86
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-chloro-4-fluorobenzenesulfonamide?
The IUPAC name of N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-chloro-4-fluorobenzenesulfonamide (CID 58345260) is N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-chloro-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-chloro-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-chloro-4-fluorobenzenesulfonamide is Nc1ncccc1-c1nc2cc(Br)cnc2n1-c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-chloro-4-fluorobenzenesulfonamide?
The InChIKey is YQLCGVDBJIALRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrClFN6O2S/c25-15-10-21-24(30-13-15)33(23(32-21)18-2-1-9-29-22(18)28)16-5-3-14(4-6-16)12-31-36(34,35)17-7-8-20(27)19(26)11-17/h1-11,13,31H,12H2,(H2,28,29).
What are the key properties of N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-chloro-4-fluorobenzenesulfonamide?
N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-chloro-4-fluorobenzenesulfonamide has a molecular weight of 587.86 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-chloro-4-fluorobenzenesulfonamide is sourced from PubChem (CID 58345260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).