4-chloro-3-[2-[6-(cyclobutylamino)pyridazin-3-yl]ethynyl]-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide

C28H22ClF3N6O — CID 72950081

IUPAC4-chloro-3-[2-[6-(cyclobutylamino)pyridazin-3-yl]ethynyl]-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1cn(-c2ccc(NC(=O)c3ccc(Cl)c(C#Cc4ccc(NC5CCC5)nn4)c3)cc2C(F)(F)F)cn1
InChIInChI=1S/C28H22ClF3N6O/c1-17-15-38(16-33-17)25-11-8-22(14-23(25)28(30,31)32)35-27(39)19-6-10-24(29)18(13-19)5-7-21-9-12-26(37-36-21)34-20-3-2-4-20/h6,8-16,20H,2-4H2,1H3,(H,34,37)(H,35,39)
InChIKeyQGPCFOPJCMDYIO-UHFFFAOYSA-N
MW550.97 g/mol
LogP6.26
Rot. Bonds5

About 4-chloro-3-[2-[6-(cyclobutylamino)pyridazin-3-yl]ethynyl]-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide

4-chloro-3-[2-[6-(cyclobutylamino)pyridazin-3-yl]ethynyl]-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 72950081) has the molecular formula C28H22ClF3N6O and a molecular weight of 550.97 g/mol. Its IUPAC name is 4-chloro-3-[2-[6-(cyclobutylamino)pyridazin-3-yl]ethynyl]-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-[2-[6-(cyclobutylamino)pyridazin-3-yl]ethynyl]-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide
PubChem CID72950081
Molecular FormulaC28H22ClF3N6O
Molecular Weight550.97 g/mol
Exact Mass550.15
IUPAC Name4-chloro-3-[2-[6-(cyclobutylamino)pyridazin-3-yl]ethynyl]-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1cn(-c2ccc(NC(=O)c3ccc(Cl)c(C#Cc4ccc(NC5CCC5)nn4)c3)cc2C(F)(F)F)cn1
InChIInChI=1S/C28H22ClF3N6O/c1-17-15-38(16-33-17)25-11-8-22(14-23(25)28(30,31)32)35-27(39)19-6-10-24(29)18(13-19)5-7-21-9-12-26(37-36-21)34-20-3-2-4-20/h6,8-16,20H,2-4H2,1H3,(H,34,37)(H,35,39)
InChIKeyQGPCFOPJCMDYIO-UHFFFAOYSA-N
XLogP6.26
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.97
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-3-[2-[6-(propan-2-ylamino)pyridazin-3-yl]ethynyl]benzamide
CID 72950082
4-chloro-3-[(3Z,5E)-3,6-diamino-6-(propan-2-ylamino)hexa-3,5-dien-1-ynyl]-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide
CID 134502723
[4-chloro-3-[2-[2-(cyclopropylamino)pyrimidin-5-yl]ethynyl]phenyl]-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)anilino]methanol
CID 162569965
3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide;ethane
CID 142291262
3-[2-[6-(cyclopropanecarbonylamino)-3-pyridinyl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 155207034
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-methyl-4-(tetrazol-1-yl)benzamide
CID 55616979
N-[4-[[ethyl(propyl)amino]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(4-methylimidazol-1-yl)-3-pyridinyl]ethynyl]benzamide
CID 123439267
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(cyclopentylamino)pyridine-2-carboxamide
CID 109182511
N-[7-(3,4-dichlorophenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide
CID 72943561
N-(3-formyl-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 86660458
N-[6-(cyclohexylamino)-3-pyridinyl]-3,4-dimethoxybenzamide
CID 113010066
N-[3-[2-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methylphenyl]-4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 72545692

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-[6-(cyclobutylamino)pyridazin-3-yl]ethynyl]-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-chloro-3-[2-[6-(cyclobutylamino)pyridazin-3-yl]ethynyl]-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide (CID 72950081) is 4-chloro-3-[2-[6-(cyclobutylamino)pyridazin-3-yl]ethynyl]-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-chloro-3-[2-[6-(cyclobutylamino)pyridazin-3-yl]ethynyl]-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-chloro-3-[2-[6-(cyclobutylamino)pyridazin-3-yl]ethynyl]-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide is Cc1cn(-c2ccc(NC(=O)c3ccc(Cl)c(C#Cc4ccc(NC5CCC5)nn4)c3)cc2C(F)(F)F)cn1.
What is the InChIKey of 4-chloro-3-[2-[6-(cyclobutylamino)pyridazin-3-yl]ethynyl]-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is QGPCFOPJCMDYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF3N6O/c1-17-15-38(16-33-17)25-11-8-22(14-23(25)28(30,31)32)35-27(39)19-6-10-24(29)18(13-19)5-7-21-9-12-26(37-36-21)34-20-3-2-4-20/h6,8-16,20H,2-4H2,1H3,(H,34,37)(H,35,39).
What are the key properties of 4-chloro-3-[2-[6-(cyclobutylamino)pyridazin-3-yl]ethynyl]-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide?
4-chloro-3-[2-[6-(cyclobutylamino)pyridazin-3-yl]ethynyl]-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 550.97 g/mol, XLogP of 6.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-[6-(cyclobutylamino)pyridazin-3-yl]ethynyl]-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 72950081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).