N-[3-[2-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;1-[3-[2-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

C63H58F3N15O2 — CID 144634522

IUPACN-[3-[2-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;1-[3-[2-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc(-c2ncc(C#N)[nH]2)nc1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1C#Cc1ccc(-c2ncc(C#N)[nH]2)nc1
InChIInChI=1S/C32H29F3N8O.C31H29N7O/c1-21-3-8-25(15-23(21)6-4-22-5-10-29(37-18-22)30-38-19-27(17-36)39-30)40-31(44)41-26-9-7-24(28(16-26)32(33,34)35)20-43-13-11-42(2)12-14-43;1-22-3-11-27(36-31(39)25-8-5-24(6-9-25)21-38-15-13-37(2)14-16-38)17-26(22)10-4-23-7-12-29(33-19-23)30-34-20-28(18-32)35-30/h3,5,7-10,15-16,18-19H,11-14,20H2,1-2H3,(H,38,39)(H2,40,41,44);3,5-9,11-12,17,19-20H,13-16,21H2,1-2H3,(H,34,35)(H,36,39)
InChIKeyNGBPNIURGWSVNE-UHFFFAOYSA-N
MW1114.25 g/mol
LogP9.51
Rot. Bonds10

About N-[3-[2-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;1-[3-[2-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

N-[3-[2-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;1-[3-[2-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 144634522) has the molecular formula C63H58F3N15O2 and a molecular weight of 1114.25 g/mol. Its IUPAC name is N-[3-[2-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;1-[3-[2-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound NameN-[3-[2-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;1-[3-[2-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
PubChem CID144634522
Molecular FormulaC63H58F3N15O2
Molecular Weight1114.25 g/mol
Exact Mass1113.49
IUPAC NameN-[3-[2-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;1-[3-[2-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc(-c2ncc(C#N)[nH]2)nc1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1C#Cc1ccc(-c2ncc(C#N)[nH]2)nc1
InChIInChI=1S/C32H29F3N8O.C31H29N7O/c1-21-3-8-25(15-23(21)6-4-22-5-10-29(37-18-22)30-38-19-27(17-36)39-30)40-31(44)41-26-9-7-24(28(16-26)32(33,34)35)20-43-13-11-42(2)12-14-43;1-22-3-11-27(36-31(39)25-8-5-24(6-9-25)21-38-15-13-37(2)14-16-38)17-26(22)10-4-23-7-12-29(33-19-23)30-34-20-28(18-32)35-30/h3,5,7-10,15-16,18-19H,11-14,20H2,1-2H3,(H,38,39)(H2,40,41,44);3,5-9,11-12,17,19-20H,13-16,21H2,1-2H3,(H,34,35)(H,36,39)
InChIKeyNGBPNIURGWSVNE-UHFFFAOYSA-N
XLogP9.51
TPSA213.91 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001114.25
LogP ≤ 59.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[3-[2-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;1-[3-[2-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

1-[3-[2-[6-(1-cyano-5-ethylimidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 141468034
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide
CID 71562522
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyrimidin-5-ylethynyl)benzamide
CID 24871562
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-4-ylethynyl)benzamide
CID 130396044
3-[2-[6-(cyclopropanecarbonylamino)-5-methoxy-3-pyridinyl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 164571198
4-methyl-3-[2-(1-methylimidazol-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 156597802
N-[4-methyl-3-[2-(1-methylbenzimidazol-5-yl)ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 135125889
3-[2-(5-methoxy-3-pyridinyl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 86566934
N-[4-[[ethyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]ethynyl]benzamide
CID 90202205
4-methyl-3-[2-(1-methylisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 144752875
formic acid;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
CID 155981976
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]benzamide
CID 86567210

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;1-[3-[2-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of N-[3-[2-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;1-[3-[2-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (CID 144634522) is N-[3-[2-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;1-[3-[2-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for N-[3-[2-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;1-[3-[2-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for N-[3-[2-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;1-[3-[2-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is Cc1ccc(NC(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc(-c2ncc(C#N)[nH]2)nc1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1C#Cc1ccc(-c2ncc(C#N)[nH]2)nc1.
What is the InChIKey of N-[3-[2-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;1-[3-[2-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The InChIKey is NGBPNIURGWSVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N8O.C31H29N7O/c1-21-3-8-25(15-23(21)6-4-22-5-10-29(37-18-22)30-38-19-27(17-36)39-30)40-31(44)41-26-9-7-24(28(16-26)32(33,34)35)20-43-13-11-42(2)12-14-43;1-22-3-11-27(36-31(39)25-8-5-24(6-9-25)21-38-15-13-37(2)14-16-38)17-26(22)10-4-23-7-12-29(33-19-23)30-34-20-28(18-32)35-30/h3,5,7-10,15-16,18-19H,11-14,20H2,1-2H3,(H,38,39)(H2,40,41,44);3,5-9,11-12,17,19-20H,13-16,21H2,1-2H3,(H,34,35)(H,36,39).
What are the key properties of N-[3-[2-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;1-[3-[2-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
N-[3-[2-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;1-[3-[2-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 1114.25 g/mol, XLogP of 9.51, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;1-[3-[2-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 144634522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).