N-[3-[5-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide

C24H20F3N5O3S — CID 143384113

IUPACN-[3-[5-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide
SMILESCN/C=C(\CN)c1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4cccc(F)c4)c3F)c2c1
InChIInChI=1S/C24H20F3N5O3S/c1-29-10-14(9-28)13-7-17-18(12-31-24(17)30-11-13)23(33)21-19(26)5-6-20(22(21)27)32-36(34,35)16-4-2-3-15(25)8-16/h2-8,10-12,29,32H,9,28H2,1H3,(H,30,31)/b14-10+
InChIKeyZFWWISVGIGRTOF-GXDHUFHOSA-N
MW515.52 g/mol
LogP3.53
Rot. Bonds8

About N-[3-[5-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide

N-[3-[5-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide (PubChem CID 143384113) has the molecular formula C24H20F3N5O3S and a molecular weight of 515.52 g/mol. Its IUPAC name is N-[3-[5-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[5-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide
PubChem CID143384113
Molecular FormulaC24H20F3N5O3S
Molecular Weight515.52 g/mol
Exact Mass515.12
IUPAC NameN-[3-[5-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide
SMILESCN/C=C(\CN)c1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4cccc(F)c4)c3F)c2c1
InChIInChI=1S/C24H20F3N5O3S/c1-29-10-14(9-28)13-7-17-18(12-31-24(17)30-11-13)23(33)21-19(26)5-6-20(22(21)27)32-36(34,35)16-4-2-3-15(25)8-16/h2-8,10-12,29,32H,9,28H2,1H3,(H,30,31)/b14-10+
InChIKeyZFWWISVGIGRTOF-GXDHUFHOSA-N
XLogP3.53
TPSA129.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[3-[5-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide with MolForge

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Related Compounds

N-[2,4-difluoro-3-[5-[2-(2-methylpropyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
CID 58368860
N-[2,4-difluoro-3-[5-(2-isocyanopyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
CID 58368855
N-[3-[5-[2-(cyclopropylmethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide
CID 58368766
N-[3-[5-[2-(cyclopropylamino)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide
CID 58368824
N-[2,4-difluoro-3-[5-(1H-indazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
CID 58368837
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
N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,1,3-benzothiadiazole-5-sulfonamide
CID 140581004
N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-pyrazol-1-ylbenzenesulfonamide
CID 24997397
(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
N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-2-sulfonamide
CID 66646842
N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-1H-1,2,4-triazole-5-sulfonamide
CID 66646515
5-[[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]sulfamoyl]furan-2-carboxylic acid
CID 141372460

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[5-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide (CID 143384113) is N-[3-[5-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[5-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[5-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide is CN/C=C(\CN)c1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4cccc(F)c4)c3F)c2c1.
What is the InChIKey of N-[3-[5-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide?
The InChIKey is ZFWWISVGIGRTOF-GXDHUFHOSA-N. The full InChI is InChI=1S/C24H20F3N5O3S/c1-29-10-14(9-28)13-7-17-18(12-31-24(17)30-11-13)23(33)21-19(26)5-6-20(22(21)27)32-36(34,35)16-4-2-3-15(25)8-16/h2-8,10-12,29,32H,9,28H2,1H3,(H,30,31)/b14-10+.
What are the key properties of N-[3-[5-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide?
N-[3-[5-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide has a molecular weight of 515.52 g/mol, XLogP of 3.53, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 143384113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).