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

C27H22ClF3N6O — CID 72950082

IUPAC4-chloro-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-3-[2-[6-(propan-2-ylamino)pyridazin-3-yl]ethynyl]benzamide
SMILESCc1cn(-c2ccc(NC(=O)c3ccc(Cl)c(C#Cc4ccc(NC(C)C)nn4)c3)cc2C(F)(F)F)cn1
InChIInChI=1S/C27H22ClF3N6O/c1-16(2)33-25-11-8-20(35-36-25)6-4-18-12-19(5-9-23(18)28)26(38)34-21-7-10-24(22(13-21)27(29,30)31)37-14-17(3)32-15-37/h5,7-16H,1-3H3,(H,33,36)(H,34,38)
InChIKeyQLRDYIMIGAADSV-UHFFFAOYSA-N
MW538.96 g/mol
LogP6.12
Rot. Bonds5

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

4-chloro-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-3-[2-[6-(propan-2-ylamino)pyridazin-3-yl]ethynyl]benzamide (PubChem CID 72950082) has the molecular formula C27H22ClF3N6O and a molecular weight of 538.96 g/mol. Its IUPAC name is 4-chloro-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-3-[2-[6-(propan-2-ylamino)pyridazin-3-yl]ethynyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-3-[2-[6-(propan-2-ylamino)pyridazin-3-yl]ethynyl]benzamide
PubChem CID72950082
Molecular FormulaC27H22ClF3N6O
Molecular Weight538.96 g/mol
Exact Mass538.15
IUPAC Name4-chloro-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-3-[2-[6-(propan-2-ylamino)pyridazin-3-yl]ethynyl]benzamide
SMILESCc1cn(-c2ccc(NC(=O)c3ccc(Cl)c(C#Cc4ccc(NC(C)C)nn4)c3)cc2C(F)(F)F)cn1
InChIInChI=1S/C27H22ClF3N6O/c1-16(2)33-25-11-8-20(35-36-25)6-4-18-12-19(5-9-23(18)28)26(38)34-21-7-10-24(22(13-21)27(29,30)31)37-14-17(3)32-15-37/h5,7-16H,1-3H3,(H,33,36)(H,34,38)
InChIKeyQLRDYIMIGAADSV-UHFFFAOYSA-N
XLogP6.12
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.96
LogP ≤ 56.12
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-3-[2-[6-(cyclobutylamino)pyridazin-3-yl]ethynyl]-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide
CID 72950081
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
3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide;ethane
CID 142291262
[4-chloro-3-[2-[2-(cyclopropylamino)pyrimidin-5-yl]ethynyl]phenyl]-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)anilino]methanol
CID 162569965
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
3-[2-[6-(cyclopropanecarbonylamino)-3-pyridinyl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 155207034
N-(3-formyl-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 86660458
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
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 1244398
3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[4-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-5-(trifluoromethyl)benzamide
CID 88919265
2-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504039

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-3-[2-[6-(propan-2-ylamino)pyridazin-3-yl]ethynyl]benzamide?
The IUPAC name of 4-chloro-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-3-[2-[6-(propan-2-ylamino)pyridazin-3-yl]ethynyl]benzamide (CID 72950082) is 4-chloro-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-3-[2-[6-(propan-2-ylamino)pyridazin-3-yl]ethynyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-3-[2-[6-(propan-2-ylamino)pyridazin-3-yl]ethynyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-3-[2-[6-(propan-2-ylamino)pyridazin-3-yl]ethynyl]benzamide is Cc1cn(-c2ccc(NC(=O)c3ccc(Cl)c(C#Cc4ccc(NC(C)C)nn4)c3)cc2C(F)(F)F)cn1.
What is the InChIKey of 4-chloro-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-3-[2-[6-(propan-2-ylamino)pyridazin-3-yl]ethynyl]benzamide?
The InChIKey is QLRDYIMIGAADSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N6O/c1-16(2)33-25-11-8-20(35-36-25)6-4-18-12-19(5-9-23(18)28)26(38)34-21-7-10-24(22(13-21)27(29,30)31)37-14-17(3)32-15-37/h5,7-16H,1-3H3,(H,33,36)(H,34,38).
What are the key properties of 4-chloro-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-3-[2-[6-(propan-2-ylamino)pyridazin-3-yl]ethynyl]benzamide?
4-chloro-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-3-[2-[6-(propan-2-ylamino)pyridazin-3-yl]ethynyl]benzamide has a molecular weight of 538.96 g/mol, XLogP of 6.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-3-[2-[6-(propan-2-ylamino)pyridazin-3-yl]ethynyl]benzamide is sourced from PubChem (CID 72950082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).