N-[3-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide

C25H20F3N5O3S — CID 162588048

IUPACN-[3-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESC/N=C/C(=CN)c1cnc2[nH]cc(C(=O)c3cccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)c3)c2c1
InChIInChI=1S/C25H20F3N5O3S/c1-30-12-17(11-29)16-9-21-22(14-32-24(21)31-13-16)23(34)15-4-2-6-19(8-15)33-37(35,36)20-7-3-5-18(10-20)25(26,27)28/h2-14,33H,29H2,1H3,(H,31,32)/b17-11?,30-12+
InChIKeyYVJGORURRHEPIU-QQRYDWJBSA-N
MW527.53 g/mol
LogP4.61
Rot. Bonds7

About N-[3-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide

N-[3-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 162588048) has the molecular formula C25H20F3N5O3S and a molecular weight of 527.53 g/mol. Its IUPAC name is N-[3-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID162588048
Molecular FormulaC25H20F3N5O3S
Molecular Weight527.53 g/mol
Exact Mass527.12
IUPAC NameN-[3-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESC/N=C/C(=CN)c1cnc2[nH]cc(C(=O)c3cccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)c3)c2c1
InChIInChI=1S/C25H20F3N5O3S/c1-30-12-17(11-29)16-9-21-22(14-32-24(21)31-13-16)23(34)15-4-2-6-19(8-15)33-37(35,36)20-7-3-5-18(10-20)25(26,27)28/h2-14,33H,29H2,1H3,(H,31,32)/b17-11?,30-12+
InChIKeyYVJGORURRHEPIU-QQRYDWJBSA-N
XLogP4.61
TPSA130.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.53
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-fluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 66646486
N-[3-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-4-propylbenzenesulfonamide
CID 76663370
3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate
CID 3458292
N-[3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide
CID 66646848
N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
CID 58086157
N-ethyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide
CID 25346546
N-[3-(5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]cyclopentanesulfonamide
CID 66646587
(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[[methylidene-oxo-[3-(trifluoromethyl)phenyl]-λ6-sulfanyl]amino]phenyl]methanone
CID 143384309
4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid
CID 697781
N-methoxy-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 33101820
1-N-methyl-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-disulfonamide
CID 49186446
3,5-ditert-butyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 4546210

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide (CID 162588048) is N-[3-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide is C/N=C/C(=CN)c1cnc2[nH]cc(C(=O)c3cccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)c3)c2c1.
What is the InChIKey of N-[3-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is YVJGORURRHEPIU-QQRYDWJBSA-N. The full InChI is InChI=1S/C25H20F3N5O3S/c1-30-12-17(11-29)16-9-21-22(14-32-24(21)31-13-16)23(34)15-4-2-6-19(8-15)33-37(35,36)20-7-3-5-18(10-20)25(26,27)28/h2-14,33H,29H2,1H3,(H,31,32)/b17-11?,30-12+.
What are the key properties of N-[3-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[3-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 527.53 g/mol, XLogP of 4.61, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 162588048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).