N-[3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;3-[2-(7-amino-1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-N-[4-[[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[4-(methylamino)-3H-imidazo[4,5-c]pyridin-7-yl]ethynyl]benzamide

C93H87F9N18O3 — CID 158529911

IUPACN-[3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;3-[2-(7-amino-1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-N-[4-[[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[4-(methylamino)-3H-imidazo[4,5-c]pyridin-7-yl]ethynyl]benzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc(NC)c5[nH]cnc45)c3)cc2C(F)(F)F)CC1.Cc1ccc(C(=O)Nc2ccc(CN3CC[C@@H](CN(C)C)C3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N)c2[nH]ccc12.Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(C#Cc4cnc(N)c5ccccc45)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C32H33F3N6O.C31H32F3N7O.C30H22F3N5O/c1-20-4-5-23(14-22(20)6-7-24-16-38-30(36)29-27(24)10-12-37-29)31(42)39-26-9-8-25(28(15-26)32(33,34)35)19-41-13-11-21(18-41)17-40(2)3;1-4-40-11-13-41(14-12-40)18-24-9-10-25(16-26(24)31(32,33)34)39-30(42)22-6-5-20(2)21(15-22)7-8-23-17-36-29(35-3)28-27(23)37-19-38-28;1-18-7-10-24(12-20(18)8-9-21-15-35-28(34)27-6-4-3-5-26(21)27)37-29(39)22-11-23(30(31,32)33)14-25(13-22)38-16-19(2)36-17-38/h4-5,8-10,12,14-16,21,37H,11,13,17-19H2,1-3H3,(H2,36,38)(H,39,42);5-6,9-10,15-17,19H,4,11-14,18H2,1-3H3,(H,35,36)(H,37,38)(H,39,42);3-7,10-17H,1-2H3,(H2,34,35)(H,37,39)/t21-;;/m0../s1
InChIKeyHNFTZMKGOMYELR-FGJQBABTSA-N
MW1675.82 g/mol
LogP16.91
Rot. Bonds15

About N-[3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;3-[2-(7-amino-1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-N-[4-[[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[4-(methylamino)-3H-imidazo[4,5-c]pyridin-7-yl]ethynyl]benzamide

N-[3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;3-[2-(7-amino-1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-N-[4-[[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[4-(methylamino)-3H-imidazo[4,5-c]pyridin-7-yl]ethynyl]benzamide (PubChem CID 158529911) has the molecular formula C93H87F9N18O3 and a molecular weight of 1675.82 g/mol. Its IUPAC name is N-[3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;3-[2-(7-amino-1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-N-[4-[[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[4-(methylamino)-3H-imidazo[4,5-c]pyridin-7-yl]ethynyl]benzamide.

Molecular Properties

Compound NameN-[3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;3-[2-(7-amino-1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-N-[4-[[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[4-(methylamino)-3H-imidazo[4,5-c]pyridin-7-yl]ethynyl]benzamide
PubChem CID158529911
Molecular FormulaC93H87F9N18O3
Molecular Weight1675.82 g/mol
Exact Mass1674.71
IUPAC NameN-[3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;3-[2-(7-amino-1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-N-[4-[[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[4-(methylamino)-3H-imidazo[4,5-c]pyridin-7-yl]ethynyl]benzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc(NC)c5[nH]cnc45)c3)cc2C(F)(F)F)CC1.Cc1ccc(C(=O)Nc2ccc(CN3CC[C@@H](CN(C)C)C3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N)c2[nH]ccc12.Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(C#Cc4cnc(N)c5ccccc45)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C32H33F3N6O.C31H32F3N7O.C30H22F3N5O/c1-20-4-5-23(14-22(20)6-7-24-16-38-30(36)29-27(24)10-12-37-29)31(42)39-26-9-8-25(28(15-26)32(33,34)35)19-41-13-11-21(18-41)17-40(2)3;1-4-40-11-13-41(14-12-40)18-24-9-10-25(16-26(24)31(32,33)34)39-30(42)22-6-5-20(2)21(15-22)7-8-23-17-36-29(35-3)28-27(23)37-19-38-28;1-18-7-10-24(12-20(18)8-9-21-15-35-28(34)27-6-4-3-5-26(21)27)37-29(39)22-11-23(30(31,32)33)14-25(13-22)38-16-19(2)36-17-38/h4-5,8-10,12,14-16,21,37H,11,13,17-19H2,1-3H3,(H2,36,38)(H,39,42);5-6,9-10,15-17,19H,4,11-14,18H2,1-3H3,(H,35,36)(H,37,38)(H,39,42);3-7,10-17H,1-2H3,(H2,34,35)(H,37,39)/t21-;;/m0../s1
InChIKeyHNFTZMKGOMYELR-FGJQBABTSA-N
XLogP16.91
TPSA265.29 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001675.82
LogP ≤ 516.91
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-[3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;3-[2-(7-amino-1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-N-[4-[[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[4-(methylamino)-3H-imidazo[4,5-c]pyridin-7-yl]ethynyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]-4-methylbenzamide
CID 49797926
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]benzamide
CID 49797941
3-[2-(3H-Imidazo[4,5-b]pyridin-6-yl)ethynyl]-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide
CID 46839180
4-[2-methyl-4-[2-oxo-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)benzamide
CID 56669908
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]benzamide
CID 76072772
US11840535, Example 4
CID 146293336
US10844062, Example 3
CID 130321695
4-[2-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N,2-trimethylbenzamide
CID 177641827
4-[2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N,2-trimethylbenzamide
CID 177643833
4-[2-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N,2-trimethylbenzamide
CID 177644019
4-[2-[4-[1-[[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N,2-trimethylbenzamide
CID 177644627
4-[2-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]piperidin-4-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N,2-trimethylbenzamide
CID 177644647

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;3-[2-(7-amino-1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-N-[4-[[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[4-(methylamino)-3H-imidazo[4,5-c]pyridin-7-yl]ethynyl]benzamide?
The IUPAC name of N-[3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;3-[2-(7-amino-1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-N-[4-[[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[4-(methylamino)-3H-imidazo[4,5-c]pyridin-7-yl]ethynyl]benzamide (CID 158529911) is N-[3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;3-[2-(7-amino-1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-N-[4-[[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[4-(methylamino)-3H-imidazo[4,5-c]pyridin-7-yl]ethynyl]benzamide.
What is the SMILES notation for N-[3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;3-[2-(7-amino-1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-N-[4-[[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[4-(methylamino)-3H-imidazo[4,5-c]pyridin-7-yl]ethynyl]benzamide?
The canonical SMILES for N-[3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;3-[2-(7-amino-1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-N-[4-[[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[4-(methylamino)-3H-imidazo[4,5-c]pyridin-7-yl]ethynyl]benzamide is CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc(NC)c5[nH]cnc45)c3)cc2C(F)(F)F)CC1.Cc1ccc(C(=O)Nc2ccc(CN3CC[C@@H](CN(C)C)C3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N)c2[nH]ccc12.Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(C#Cc4cnc(N)c5ccccc45)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of N-[3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;3-[2-(7-amino-1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-N-[4-[[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[4-(methylamino)-3H-imidazo[4,5-c]pyridin-7-yl]ethynyl]benzamide?
The InChIKey is HNFTZMKGOMYELR-FGJQBABTSA-N. The full InChI is InChI=1S/C32H33F3N6O.C31H32F3N7O.C30H22F3N5O/c1-20-4-5-23(14-22(20)6-7-24-16-38-30(36)29-27(24)10-12-37-29)31(42)39-26-9-8-25(28(15-26)32(33,34)35)19-41-13-11-21(18-41)17-40(2)3;1-4-40-11-13-41(14-12-40)18-24-9-10-25(16-26(24)31(32,33)34)39-30(42)22-6-5-20(2)21(15-22)7-8-23-17-36-29(35-3)28-27(23)37-19-38-28;1-18-7-10-24(12-20(18)8-9-21-15-35-28(34)27-6-4-3-5-26(21)27)37-29(39)22-11-23(30(31,32)33)14-25(13-22)38-16-19(2)36-17-38/h4-5,8-10,12,14-16,21,37H,11,13,17-19H2,1-3H3,(H2,36,38)(H,39,42);5-6,9-10,15-17,19H,4,11-14,18H2,1-3H3,(H,35,36)(H,37,38)(H,39,42);3-7,10-17H,1-2H3,(H2,34,35)(H,37,39)/t21-;;/m0../s1.
What are the key properties of N-[3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;3-[2-(7-amino-1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-N-[4-[[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[4-(methylamino)-3H-imidazo[4,5-c]pyridin-7-yl]ethynyl]benzamide?
N-[3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;3-[2-(7-amino-1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-N-[4-[[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[4-(methylamino)-3H-imidazo[4,5-c]pyridin-7-yl]ethynyl]benzamide has a molecular weight of 1675.82 g/mol, XLogP of 16.91, 15 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;3-[2-(7-amino-1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-N-[4-[[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[4-(methylamino)-3H-imidazo[4,5-c]pyridin-7-yl]ethynyl]benzamide is sourced from PubChem (CID 158529911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).