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

C96H89F9N14O3 — CID 161291366

IUPAC1-[3-[2-(1-amino-7H-cyclopenta[c]pyridin-4-yl)ethynyl]-4-methylphenyl]-2-[3-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]ethanone;N-[3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-[4-(methylamino)-3H-pyrrolo[3,2-c]pyridin-7-yl]ethynyl]phenyl]ethanone
SMILESCCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(C#Cc4cnc(NC)c5c4N=CC5)c3)cc2C(F)(F)F)CC1.Cc1ccc(C(=O)Cc2cc(N3CC[C@@H](CN(C)C)C3)cc(C(F)(F)F)c2)cc1C#Cc1cnc(N)c2c1C=CC2.Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(C#Cc4cnc(N)c5ccccc45)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C33H34F3N5O.C33H33F3N4O.C30H22F3N5O/c1-4-40-13-15-41(16-14-40)21-27-8-6-23(17-29(27)33(34,35)36)18-30(42)25-7-5-22(2)24(19-25)9-10-26-20-39-32(37-3)28-11-12-38-31(26)28;1-21-7-8-25(16-24(21)9-10-26-18-38-32(37)30-6-4-5-29(26)30)31(41)15-23-13-27(33(34,35)36)17-28(14-23)40-12-11-22(20-40)19-39(2)3;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/h5-8,12,17,19-20H,4,11,13-16,18,21H2,1-3H3,(H,37,39);4-5,7-8,13-14,16-18,22H,6,11-12,15,19-20H2,1-3H3,(H2,37,38);3-7,10-17H,1-2H3,(H2,34,35)(H,37,39)/t;22-;/m.0./s1
InChIKeyVGJRSZFCJGPULG-UPVGPBOESA-N
MW1657.84 g/mol
LogP17.74
Rot. Bonds16

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

1-[3-[2-(1-amino-7H-cyclopenta[c]pyridin-4-yl)ethynyl]-4-methylphenyl]-2-[3-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]ethanone;N-[3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-[4-(methylamino)-3H-pyrrolo[3,2-c]pyridin-7-yl]ethynyl]phenyl]ethanone (PubChem CID 161291366) has the molecular formula C96H89F9N14O3 and a molecular weight of 1657.84 g/mol. Its IUPAC name is 1-[3-[2-(1-amino-7H-cyclopenta[c]pyridin-4-yl)ethynyl]-4-methylphenyl]-2-[3-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]ethanone;N-[3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-[4-(methylamino)-3H-pyrrolo[3,2-c]pyridin-7-yl]ethynyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[2-(1-amino-7H-cyclopenta[c]pyridin-4-yl)ethynyl]-4-methylphenyl]-2-[3-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]ethanone;N-[3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-[4-(methylamino)-3H-pyrrolo[3,2-c]pyridin-7-yl]ethynyl]phenyl]ethanone
PubChem CID161291366
Molecular FormulaC96H89F9N14O3
Molecular Weight1657.84 g/mol
Exact Mass1656.71
IUPAC Name1-[3-[2-(1-amino-7H-cyclopenta[c]pyridin-4-yl)ethynyl]-4-methylphenyl]-2-[3-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]ethanone;N-[3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-[4-(methylamino)-3H-pyrrolo[3,2-c]pyridin-7-yl]ethynyl]phenyl]ethanone
SMILESCCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(C#Cc4cnc(NC)c5c4N=CC5)c3)cc2C(F)(F)F)CC1.Cc1ccc(C(=O)Cc2cc(N3CC[C@@H](CN(C)C)C3)cc(C(F)(F)F)c2)cc1C#Cc1cnc(N)c2c1C=CC2.Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(C#Cc4cnc(N)c5ccccc45)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C33H34F3N5O.C33H33F3N4O.C30H22F3N5O/c1-4-40-13-15-41(16-14-40)21-27-8-6-23(17-29(27)33(34,35)36)18-30(42)25-7-5-22(2)24(19-25)9-10-26-20-39-32(37-3)28-11-12-38-31(26)28;1-21-7-8-25(16-24(21)9-10-26-18-38-32(37)30-6-4-5-29(26)30)31(41)15-23-13-27(33(34,35)36)17-28(14-23)40-12-11-22(20-40)19-39(2)3;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/h5-8,12,17,19-20H,4,11,13-16,18,21H2,1-3H3,(H,37,39);4-5,7-8,13-14,16-18,22H,6,11-12,15,19-20H2,1-3H3,(H2,37,38);3-7,10-17H,1-2H3,(H2,34,35)(H,37,39)/t;22-;/m.0./s1
InChIKeyVGJRSZFCJGPULG-UPVGPBOESA-N
XLogP17.74
TPSA209.12 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001657.84
LogP ≤ 517.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(1-amino-7H-cyclopenta[c]pyridin-4-yl)ethynyl]-4-methylphenyl]-2-[3-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]ethanone;N-[3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-[4-(methylamino)-3H-pyrrolo[3,2-c]pyridin-7-yl]ethynyl]phenyl]ethanone?
The IUPAC name of 1-[3-[2-(1-amino-7H-cyclopenta[c]pyridin-4-yl)ethynyl]-4-methylphenyl]-2-[3-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]ethanone;N-[3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-[4-(methylamino)-3H-pyrrolo[3,2-c]pyridin-7-yl]ethynyl]phenyl]ethanone (CID 161291366) is 1-[3-[2-(1-amino-7H-cyclopenta[c]pyridin-4-yl)ethynyl]-4-methylphenyl]-2-[3-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]ethanone;N-[3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-[4-(methylamino)-3H-pyrrolo[3,2-c]pyridin-7-yl]ethynyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[2-(1-amino-7H-cyclopenta[c]pyridin-4-yl)ethynyl]-4-methylphenyl]-2-[3-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]ethanone;N-[3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-[4-(methylamino)-3H-pyrrolo[3,2-c]pyridin-7-yl]ethynyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[2-(1-amino-7H-cyclopenta[c]pyridin-4-yl)ethynyl]-4-methylphenyl]-2-[3-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]ethanone;N-[3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-[4-(methylamino)-3H-pyrrolo[3,2-c]pyridin-7-yl]ethynyl]phenyl]ethanone is CCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(C#Cc4cnc(NC)c5c4N=CC5)c3)cc2C(F)(F)F)CC1.Cc1ccc(C(=O)Cc2cc(N3CC[C@@H](CN(C)C)C3)cc(C(F)(F)F)c2)cc1C#Cc1cnc(N)c2c1C=CC2.Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(C#Cc4cnc(N)c5ccccc45)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 1-[3-[2-(1-amino-7H-cyclopenta[c]pyridin-4-yl)ethynyl]-4-methylphenyl]-2-[3-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]ethanone;N-[3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-[4-(methylamino)-3H-pyrrolo[3,2-c]pyridin-7-yl]ethynyl]phenyl]ethanone?
The InChIKey is VGJRSZFCJGPULG-UPVGPBOESA-N. The full InChI is InChI=1S/C33H34F3N5O.C33H33F3N4O.C30H22F3N5O/c1-4-40-13-15-41(16-14-40)21-27-8-6-23(17-29(27)33(34,35)36)18-30(42)25-7-5-22(2)24(19-25)9-10-26-20-39-32(37-3)28-11-12-38-31(26)28;1-21-7-8-25(16-24(21)9-10-26-18-38-32(37)30-6-4-5-29(26)30)31(41)15-23-13-27(33(34,35)36)17-28(14-23)40-12-11-22(20-40)19-39(2)3;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/h5-8,12,17,19-20H,4,11,13-16,18,21H2,1-3H3,(H,37,39);4-5,7-8,13-14,16-18,22H,6,11-12,15,19-20H2,1-3H3,(H2,37,38);3-7,10-17H,1-2H3,(H2,34,35)(H,37,39)/t;22-;/m.0./s1.
What are the key properties of 1-[3-[2-(1-amino-7H-cyclopenta[c]pyridin-4-yl)ethynyl]-4-methylphenyl]-2-[3-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]ethanone;N-[3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-[4-(methylamino)-3H-pyrrolo[3,2-c]pyridin-7-yl]ethynyl]phenyl]ethanone?
1-[3-[2-(1-amino-7H-cyclopenta[c]pyridin-4-yl)ethynyl]-4-methylphenyl]-2-[3-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]ethanone;N-[3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-[4-(methylamino)-3H-pyrrolo[3,2-c]pyridin-7-yl]ethynyl]phenyl]ethanone has a molecular weight of 1657.84 g/mol, XLogP of 17.74, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(1-amino-7H-cyclopenta[c]pyridin-4-yl)ethynyl]-4-methylphenyl]-2-[3-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]ethanone;N-[3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-[4-(methylamino)-3H-pyrrolo[3,2-c]pyridin-7-yl]ethynyl]phenyl]ethanone is sourced from PubChem (CID 161291366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).