(Z)-N-(2-aminophenyl)-3-[3-[[2-methyl-5-[6-[2-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]phenyl]sulfamoyl]phenyl]prop-2-enamide

C34H26F3N7O3S — CID 67983120

IUPAC(Z)-N-(2-aminophenyl)-3-[3-[[2-methyl-5-[6-[2-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]phenyl]sulfamoyl]phenyl]prop-2-enamide
SMILESCc1ccc(-c2cn3nc(-c4cccnc4C(F)(F)F)ccc3n2)cc1NS(=O)(=O)c1cccc(/C=C\C(=O)Nc2ccccc2N)c1
InChIInChI=1S/C34H26F3N7O3S/c1-21-11-13-23(30-20-44-31(40-30)15-14-27(42-44)25-8-5-17-39-33(25)34(35,36)37)19-29(21)43-48(46,47)24-7-4-6-22(18-24)12-16-32(45)41-28-10-3-2-9-26(28)38/h2-20,43H,38H2,1H3,(H,41,45)/b16-12-
InChIKeyXVCOFSCYNADDES-VBKFSLOCSA-N
MW669.69 g/mol
LogP6.82
Rot. Bonds8

About (Z)-N-(2-aminophenyl)-3-[3-[[2-methyl-5-[6-[2-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]phenyl]sulfamoyl]phenyl]prop-2-enamide

(Z)-N-(2-aminophenyl)-3-[3-[[2-methyl-5-[6-[2-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]phenyl]sulfamoyl]phenyl]prop-2-enamide (PubChem CID 67983120) has the molecular formula C34H26F3N7O3S and a molecular weight of 669.69 g/mol. Its IUPAC name is (Z)-N-(2-aminophenyl)-3-[3-[[2-methyl-5-[6-[2-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]phenyl]sulfamoyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(2-aminophenyl)-3-[3-[[2-methyl-5-[6-[2-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]phenyl]sulfamoyl]phenyl]prop-2-enamide
PubChem CID67983120
Molecular FormulaC34H26F3N7O3S
Molecular Weight669.69 g/mol
Exact Mass669.18
IUPAC Name(Z)-N-(2-aminophenyl)-3-[3-[[2-methyl-5-[6-[2-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]phenyl]sulfamoyl]phenyl]prop-2-enamide
SMILESCc1ccc(-c2cn3nc(-c4cccnc4C(F)(F)F)ccc3n2)cc1NS(=O)(=O)c1cccc(/C=C\C(=O)Nc2ccccc2N)c1
InChIInChI=1S/C34H26F3N7O3S/c1-21-11-13-23(30-20-44-31(40-30)15-14-27(42-44)25-8-5-17-39-33(25)34(35,36)37)19-29(21)43-48(46,47)24-7-4-6-22(18-24)12-16-32(45)41-28-10-3-2-9-26(28)38/h2-20,43H,38H2,1H3,(H,41,45)/b16-12-
InChIKeyXVCOFSCYNADDES-VBKFSLOCSA-N
XLogP6.82
TPSA144.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.69
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2-aminophenyl)-3-[3-[[2-methyl-5-[6-[2-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]phenyl]sulfamoyl]phenyl]prop-2-enamide?
The IUPAC name of (Z)-N-(2-aminophenyl)-3-[3-[[2-methyl-5-[6-[2-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]phenyl]sulfamoyl]phenyl]prop-2-enamide (CID 67983120) is (Z)-N-(2-aminophenyl)-3-[3-[[2-methyl-5-[6-[2-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]phenyl]sulfamoyl]phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-N-(2-aminophenyl)-3-[3-[[2-methyl-5-[6-[2-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]phenyl]sulfamoyl]phenyl]prop-2-enamide?
The canonical SMILES for (Z)-N-(2-aminophenyl)-3-[3-[[2-methyl-5-[6-[2-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]phenyl]sulfamoyl]phenyl]prop-2-enamide is Cc1ccc(-c2cn3nc(-c4cccnc4C(F)(F)F)ccc3n2)cc1NS(=O)(=O)c1cccc(/C=C\C(=O)Nc2ccccc2N)c1.
What is the InChIKey of (Z)-N-(2-aminophenyl)-3-[3-[[2-methyl-5-[6-[2-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]phenyl]sulfamoyl]phenyl]prop-2-enamide?
The InChIKey is XVCOFSCYNADDES-VBKFSLOCSA-N. The full InChI is InChI=1S/C34H26F3N7O3S/c1-21-11-13-23(30-20-44-31(40-30)15-14-27(42-44)25-8-5-17-39-33(25)34(35,36)37)19-29(21)43-48(46,47)24-7-4-6-22(18-24)12-16-32(45)41-28-10-3-2-9-26(28)38/h2-20,43H,38H2,1H3,(H,41,45)/b16-12-.
What are the key properties of (Z)-N-(2-aminophenyl)-3-[3-[[2-methyl-5-[6-[2-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]phenyl]sulfamoyl]phenyl]prop-2-enamide?
(Z)-N-(2-aminophenyl)-3-[3-[[2-methyl-5-[6-[2-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]phenyl]sulfamoyl]phenyl]prop-2-enamide has a molecular weight of 669.69 g/mol, XLogP of 6.82, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2-aminophenyl)-3-[3-[[2-methyl-5-[6-[2-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]phenyl]sulfamoyl]phenyl]prop-2-enamide is sourced from PubChem (CID 67983120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).