3-[2-(3-amino-1,2,4-triazin-5-yl)ethynyl]-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide;N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-4-dimethylphosphoryl-3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]benzamide

C56H57F4N12O4P — CID 162044553

IUPAC3-[2-(3-amino-1,2,4-triazin-5-yl)ethynyl]-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide;N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-4-dimethylphosphoryl-3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]benzamide
SMILESCN(C)[C@@H]1CCN(Cc2ccc(NC(=O)c3ccc(P(C)(C)=O)c(C#Cc4cnc5nc[nH]c5c4)c3)cc2F)C1.Cc1ccc(C(=O)Nc2ccc(OCCN3CCCC3)c(C(F)(F)F)c2)cc1C#Cc1cnnc(N)n1
InChIInChI=1S/C30H32FN6O2P.C26H25F3N6O2/c1-36(2)25-11-12-37(18-25)17-23-7-9-24(15-26(23)31)35-30(38)22-8-10-28(40(3,4)39)21(14-22)6-5-20-13-27-29(32-16-20)34-19-33-27;1-17-4-5-19(14-18(17)6-7-21-16-31-34-25(30)33-21)24(36)32-20-8-9-23(22(15-20)26(27,28)29)37-13-12-35-10-2-3-11-35/h7-10,13-16,19,25H,11-12,17-18H2,1-4H3,(H,35,38)(H,32,33,34);4-5,8-9,14-16H,2-3,10-13H2,1H3,(H,32,36)(H2,30,33,34)/t25-;/m1./s1
InChIKeyYXSJAPHADMILFL-VQIWEWKSSA-N
MW1069.12 g/mol
LogP8.04
Rot. Bonds12

About 3-[2-(3-amino-1,2,4-triazin-5-yl)ethynyl]-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide;N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-4-dimethylphosphoryl-3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]benzamide

3-[2-(3-amino-1,2,4-triazin-5-yl)ethynyl]-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide;N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-4-dimethylphosphoryl-3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]benzamide (PubChem CID 162044553) has the molecular formula C56H57F4N12O4P and a molecular weight of 1069.12 g/mol. Its IUPAC name is 3-[2-(3-amino-1,2,4-triazin-5-yl)ethynyl]-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide;N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-4-dimethylphosphoryl-3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]benzamide.

Molecular Properties

Compound Name3-[2-(3-amino-1,2,4-triazin-5-yl)ethynyl]-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide;N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-4-dimethylphosphoryl-3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]benzamide
PubChem CID162044553
Molecular FormulaC56H57F4N12O4P
Molecular Weight1069.12 g/mol
Exact Mass1068.43
IUPAC Name3-[2-(3-amino-1,2,4-triazin-5-yl)ethynyl]-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide;N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-4-dimethylphosphoryl-3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]benzamide
SMILESCN(C)[C@@H]1CCN(Cc2ccc(NC(=O)c3ccc(P(C)(C)=O)c(C#Cc4cnc5nc[nH]c5c4)c3)cc2F)C1.Cc1ccc(C(=O)Nc2ccc(OCCN3CCCC3)c(C(F)(F)F)c2)cc1C#Cc1cnnc(N)n1
InChIInChI=1S/C30H32FN6O2P.C26H25F3N6O2/c1-36(2)25-11-12-37(18-25)17-23-7-9-24(15-26(23)31)35-30(38)22-8-10-28(40(3,4)39)21(14-22)6-5-20-13-27-29(32-16-20)34-19-33-27;1-17-4-5-19(14-18(17)6-7-21-16-31-34-25(30)33-21)24(36)32-20-8-9-23(22(15-20)26(27,28)29)37-13-12-35-10-2-3-11-35/h7-10,13-16,19,25H,11-12,17-18H2,1-4H3,(H,35,38)(H,32,33,34);4-5,8-9,14-16H,2-3,10-13H2,1H3,(H,32,36)(H2,30,33,34)/t25-;/m1./s1
InChIKeyYXSJAPHADMILFL-VQIWEWKSSA-N
XLogP8.04
TPSA200.48 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001069.12
LogP ≤ 58.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[2-(3-amino-1,2,4-triazin-5-yl)ethynyl]-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide;N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-4-dimethylphosphoryl-3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]benzamide with MolForge

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Related Compounds

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-[2-(propan-2-ylamino)ethoxy]imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzamide
CID 177380163
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-(2-morpholin-4-ylethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzamide
CID 177380164
3-[2-[6-(4-methoxyanilino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
CID 177380166
N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide
CID 137041443
N'-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]-N-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]butanediamide
CID 147881665
N'-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]butanediamide
CID 153291215
N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-N'-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]butanediamide
CID 153291218
N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-N'-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]butanediamide
CID 156097041
2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[4-pyridin-4-yloxy-3-(trifluoromethyl)phenyl]benzamide
CID 156840773
N-cyclopropyl-4-[6-(5-fluoro-2-phenylmethoxybenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-[1-(5-fluoro-2-phenylmethoxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 158032400
N-[2-[2-[6-(aminomethyl)-3-pyridinyl]ethynyl]-4-pyridinyl]-3-cyclopropyl-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzamide;1-[3-[2-(3-amino-1,2,4-triazin-5-yl)ethynyl]-4-methylphenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]ethanone;2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-1-[4-dimethylphosphoryl-3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]phenyl]ethanone
CID 158246433
N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylbenzamide;4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-pyridinyl]-3-(trifluoromethyl)benzamide;3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 158292908

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-amino-1,2,4-triazin-5-yl)ethynyl]-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide;N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-4-dimethylphosphoryl-3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]benzamide?
The IUPAC name of 3-[2-(3-amino-1,2,4-triazin-5-yl)ethynyl]-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide;N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-4-dimethylphosphoryl-3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]benzamide (CID 162044553) is 3-[2-(3-amino-1,2,4-triazin-5-yl)ethynyl]-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide;N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-4-dimethylphosphoryl-3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]benzamide.
What is the SMILES notation for 3-[2-(3-amino-1,2,4-triazin-5-yl)ethynyl]-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide;N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-4-dimethylphosphoryl-3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]benzamide?
The canonical SMILES for 3-[2-(3-amino-1,2,4-triazin-5-yl)ethynyl]-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide;N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-4-dimethylphosphoryl-3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]benzamide is CN(C)[C@@H]1CCN(Cc2ccc(NC(=O)c3ccc(P(C)(C)=O)c(C#Cc4cnc5nc[nH]c5c4)c3)cc2F)C1.Cc1ccc(C(=O)Nc2ccc(OCCN3CCCC3)c(C(F)(F)F)c2)cc1C#Cc1cnnc(N)n1.
What is the InChIKey of 3-[2-(3-amino-1,2,4-triazin-5-yl)ethynyl]-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide;N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-4-dimethylphosphoryl-3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]benzamide?
The InChIKey is YXSJAPHADMILFL-VQIWEWKSSA-N. The full InChI is InChI=1S/C30H32FN6O2P.C26H25F3N6O2/c1-36(2)25-11-12-37(18-25)17-23-7-9-24(15-26(23)31)35-30(38)22-8-10-28(40(3,4)39)21(14-22)6-5-20-13-27-29(32-16-20)34-19-33-27;1-17-4-5-19(14-18(17)6-7-21-16-31-34-25(30)33-21)24(36)32-20-8-9-23(22(15-20)26(27,28)29)37-13-12-35-10-2-3-11-35/h7-10,13-16,19,25H,11-12,17-18H2,1-4H3,(H,35,38)(H,32,33,34);4-5,8-9,14-16H,2-3,10-13H2,1H3,(H,32,36)(H2,30,33,34)/t25-;/m1./s1.
What are the key properties of 3-[2-(3-amino-1,2,4-triazin-5-yl)ethynyl]-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide;N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-4-dimethylphosphoryl-3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]benzamide?
3-[2-(3-amino-1,2,4-triazin-5-yl)ethynyl]-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide;N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-4-dimethylphosphoryl-3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]benzamide has a molecular weight of 1069.12 g/mol, XLogP of 8.04, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-amino-1,2,4-triazin-5-yl)ethynyl]-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide;N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-4-dimethylphosphoryl-3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]benzamide is sourced from PubChem (CID 162044553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).