4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]benzamide

C33H22ClF4N5O2 — CID 134276790

IUPAC4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]benzamide
SMILESCc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1NC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1
InChIInChI=1S/C33H22ClF4N5O2/c1-18-2-11-24(41-32(45)43-29-14-22(33(36,37)38)9-13-27(29)35)16-28(18)42-31(44)20-6-3-19(4-7-20)5-12-25-26-15-23(34)10-8-21(26)17-40-30(25)39/h2-4,6-11,13-17H,1H3,(H2,39,40)(H,42,44)(H2,41,43,45)
InChIKeyANCZAHJYZCPNGU-UHFFFAOYSA-N
MW632.02 g/mol
LogP8.23
Rot. Bonds4

About 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]benzamide

4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]benzamide (PubChem CID 134276790) has the molecular formula C33H22ClF4N5O2 and a molecular weight of 632.02 g/mol. Its IUPAC name is 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]benzamide.

Molecular Properties

Compound Name4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]benzamide
PubChem CID134276790
Molecular FormulaC33H22ClF4N5O2
Molecular Weight632.02 g/mol
Exact Mass631.14
IUPAC Name4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]benzamide
SMILESCc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1NC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1
InChIInChI=1S/C33H22ClF4N5O2/c1-18-2-11-24(41-32(45)43-29-14-22(33(36,37)38)9-13-27(29)35)16-28(18)42-31(44)20-6-3-19(4-7-20)5-12-25-26-15-23(34)10-8-21(26)17-40-30(25)39/h2-4,6-11,13-17H,1H3,(H2,39,40)(H,42,44)(H2,41,43,45)
InChIKeyANCZAHJYZCPNGU-UHFFFAOYSA-N
XLogP8.23
TPSA109.14 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.02
LogP ≤ 58.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 17262540
3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide;ethane
CID 142291262
N-[3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]-2-hydroxypropyl]sulfamoyl fluoride
CID 138724695
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;methanethiol
CID 161267017
ethyl 4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate
CID 1298541
4-fluoro-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide
CID 66480354
tert-butyl 4-[3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]propyl]piperazine-1-carboxylate
CID 134276863
1-[4-[4-amino-7-(2-pyridin-4-ylethynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 18451311
N-(5-amino-2-methylphenyl)-4-(trifluoromethyl)benzamide
CID 24709372
3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide
CID 156556008
[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3-aminopropylamino)methanol
CID 134276920
1-(5-chloro-2-fluorophenyl)-3-(3,4-dimethylphenyl)urea
CID 46859781

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]benzamide?
The IUPAC name of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]benzamide (CID 134276790) is 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]benzamide.
What is the SMILES notation for 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]benzamide?
The canonical SMILES for 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]benzamide is Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1NC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.
What is the InChIKey of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]benzamide?
The InChIKey is ANCZAHJYZCPNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22ClF4N5O2/c1-18-2-11-24(41-32(45)43-29-14-22(33(36,37)38)9-13-27(29)35)16-28(18)42-31(44)20-6-3-19(4-7-20)5-12-25-26-15-23(34)10-8-21(26)17-40-30(25)39/h2-4,6-11,13-17H,1H3,(H2,39,40)(H,42,44)(H2,41,43,45).
What are the key properties of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]benzamide?
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]benzamide has a molecular weight of 632.02 g/mol, XLogP of 8.23, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]benzamide is sourced from PubChem (CID 134276790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).