1-[4-fluoro-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]-2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;6-[(4-methylimidazol-1-yl)methyl]-N-[4-methyl-3-(2-quinoxalin-2-ylethynyl)phenyl]-4-trimethylsilylpyridine-2-carboxamide;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(6-pyrrolidin-2-yl-3-pyridinyl)ethynyl]phenyl]ethanone

C94H88F7N13O4Si — CID 160887473

IUPAC1-[4-fluoro-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]-2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;6-[(4-methylimidazol-1-yl)methyl]-N-[4-methyl-3-(2-quinoxalin-2-ylethynyl)phenyl]-4-trimethylsilylpyridine-2-carboxamide;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(6-pyrrolidin-2-yl-3-pyridinyl)ethynyl]phenyl]ethanone
SMILESCc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc(C2CCCN2)nc1.Cc1cn(Cc2cc([Si](C)(C)C)cc(C(=O)Nc3ccc(C)c(C#Cc4cnc5ccccc5n4)c3)n2)cn1.O=C(Cc1ccc(CN2CCOCC2)c(C(F)(F)F)c1)c1ccc(F)c(C#Cc2cncc3cccnc23)c1
InChIInChI=1S/C33H35F3N4O.C31H30N6OSi.C30H23F4N3O2/c1-23-5-9-27(20-26(23)10-6-24-8-12-31(38-21-24)30-4-3-13-37-30)32(41)19-25-7-11-28(29(18-25)33(34,35)36)22-40-16-14-39(2)15-17-40;1-21-10-12-24(14-23(21)11-13-25-17-32-28-8-6-7-9-29(28)34-25)36-31(38)30-16-27(39(3,4)5)15-26(35-30)19-37-18-22(2)33-20-37;31-27-8-7-22(16-21(27)5-6-24-18-35-17-23-2-1-9-36-29(23)24)28(38)15-20-3-4-25(26(14-20)30(32,33)34)19-37-10-12-39-13-11-37/h5,7-9,11-12,18,20-21,30,37H,3-4,13-17,19,22H2,1-2H3;6-10,12,14-18,20H,19H2,1-5H3,(H,36,38);1-4,7-9,14,16-18H,10-13,15,19H2
InChIKeySNVGALPEAMTTCZ-UHFFFAOYSA-N
MW1624.90 g/mol
LogP15.93
Rot. Bonds16

About 1-[4-fluoro-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]-2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;6-[(4-methylimidazol-1-yl)methyl]-N-[4-methyl-3-(2-quinoxalin-2-ylethynyl)phenyl]-4-trimethylsilylpyridine-2-carboxamide;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(6-pyrrolidin-2-yl-3-pyridinyl)ethynyl]phenyl]ethanone

1-[4-fluoro-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]-2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;6-[(4-methylimidazol-1-yl)methyl]-N-[4-methyl-3-(2-quinoxalin-2-ylethynyl)phenyl]-4-trimethylsilylpyridine-2-carboxamide;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(6-pyrrolidin-2-yl-3-pyridinyl)ethynyl]phenyl]ethanone (PubChem CID 160887473) has the molecular formula C94H88F7N13O4Si and a molecular weight of 1624.90 g/mol. Its IUPAC name is 1-[4-fluoro-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]-2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;6-[(4-methylimidazol-1-yl)methyl]-N-[4-methyl-3-(2-quinoxalin-2-ylethynyl)phenyl]-4-trimethylsilylpyridine-2-carboxamide;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(6-pyrrolidin-2-yl-3-pyridinyl)ethynyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-fluoro-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]-2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;6-[(4-methylimidazol-1-yl)methyl]-N-[4-methyl-3-(2-quinoxalin-2-ylethynyl)phenyl]-4-trimethylsilylpyridine-2-carboxamide;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(6-pyrrolidin-2-yl-3-pyridinyl)ethynyl]phenyl]ethanone
PubChem CID160887473
Molecular FormulaC94H88F7N13O4Si
Molecular Weight1624.90 g/mol
Exact Mass1623.67
IUPAC Name1-[4-fluoro-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]-2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;6-[(4-methylimidazol-1-yl)methyl]-N-[4-methyl-3-(2-quinoxalin-2-ylethynyl)phenyl]-4-trimethylsilylpyridine-2-carboxamide;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(6-pyrrolidin-2-yl-3-pyridinyl)ethynyl]phenyl]ethanone
SMILESCc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc(C2CCCN2)nc1.Cc1cn(Cc2cc([Si](C)(C)C)cc(C(=O)Nc3ccc(C)c(C#Cc4cnc5ccccc5n4)c3)n2)cn1.O=C(Cc1ccc(CN2CCOCC2)c(C(F)(F)F)c1)c1ccc(F)c(C#Cc2cncc3cccnc23)c1
InChIInChI=1S/C33H35F3N4O.C31H30N6OSi.C30H23F4N3O2/c1-23-5-9-27(20-26(23)10-6-24-8-12-31(38-21-24)30-4-3-13-37-30)32(41)19-25-7-11-28(29(18-25)33(34,35)36)22-40-16-14-39(2)15-17-40;1-21-10-12-24(14-23(21)11-13-25-17-32-28-8-6-7-9-29(28)34-25)36-31(38)30-16-27(39(3,4)5)15-26(35-30)19-37-18-22(2)33-20-37;31-27-8-7-22(16-21(27)5-6-24-18-35-17-23-2-1-9-36-29(23)24)28(38)15-20-3-4-25(26(14-20)30(32,33)34)19-37-10-12-39-13-11-37/h5,7-9,11-12,18,20-21,30,37H,3-4,13-17,19,22H2,1-2H3;6-10,12,14-18,20H,19H2,1-5H3,(H,36,38);1-4,7-9,14,16-18H,10-13,15,19H2
InChIKeySNVGALPEAMTTCZ-UHFFFAOYSA-N
XLogP15.93
TPSA189.38 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001624.90
LogP ≤ 515.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1-[4-fluoro-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]-2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;6-[(4-methylimidazol-1-yl)methyl]-N-[4-methyl-3-(2-quinoxalin-2-ylethynyl)phenyl]-4-trimethylsilylpyridine-2-carboxamide;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(6-pyrrolidin-2-yl-3-pyridinyl)ethynyl]phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]-2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;6-[(4-methylimidazol-1-yl)methyl]-N-[4-methyl-3-(2-quinoxalin-2-ylethynyl)phenyl]-4-trimethylsilylpyridine-2-carboxamide;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(6-pyrrolidin-2-yl-3-pyridinyl)ethynyl]phenyl]ethanone?
The IUPAC name of 1-[4-fluoro-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]-2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;6-[(4-methylimidazol-1-yl)methyl]-N-[4-methyl-3-(2-quinoxalin-2-ylethynyl)phenyl]-4-trimethylsilylpyridine-2-carboxamide;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(6-pyrrolidin-2-yl-3-pyridinyl)ethynyl]phenyl]ethanone (CID 160887473) is 1-[4-fluoro-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]-2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;6-[(4-methylimidazol-1-yl)methyl]-N-[4-methyl-3-(2-quinoxalin-2-ylethynyl)phenyl]-4-trimethylsilylpyridine-2-carboxamide;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(6-pyrrolidin-2-yl-3-pyridinyl)ethynyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-fluoro-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]-2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;6-[(4-methylimidazol-1-yl)methyl]-N-[4-methyl-3-(2-quinoxalin-2-ylethynyl)phenyl]-4-trimethylsilylpyridine-2-carboxamide;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(6-pyrrolidin-2-yl-3-pyridinyl)ethynyl]phenyl]ethanone?
The canonical SMILES for 1-[4-fluoro-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]-2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;6-[(4-methylimidazol-1-yl)methyl]-N-[4-methyl-3-(2-quinoxalin-2-ylethynyl)phenyl]-4-trimethylsilylpyridine-2-carboxamide;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(6-pyrrolidin-2-yl-3-pyridinyl)ethynyl]phenyl]ethanone is Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc(C2CCCN2)nc1.Cc1cn(Cc2cc([Si](C)(C)C)cc(C(=O)Nc3ccc(C)c(C#Cc4cnc5ccccc5n4)c3)n2)cn1.O=C(Cc1ccc(CN2CCOCC2)c(C(F)(F)F)c1)c1ccc(F)c(C#Cc2cncc3cccnc23)c1.
What is the InChIKey of 1-[4-fluoro-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]-2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;6-[(4-methylimidazol-1-yl)methyl]-N-[4-methyl-3-(2-quinoxalin-2-ylethynyl)phenyl]-4-trimethylsilylpyridine-2-carboxamide;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(6-pyrrolidin-2-yl-3-pyridinyl)ethynyl]phenyl]ethanone?
The InChIKey is SNVGALPEAMTTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N4O.C31H30N6OSi.C30H23F4N3O2/c1-23-5-9-27(20-26(23)10-6-24-8-12-31(38-21-24)30-4-3-13-37-30)32(41)19-25-7-11-28(29(18-25)33(34,35)36)22-40-16-14-39(2)15-17-40;1-21-10-12-24(14-23(21)11-13-25-17-32-28-8-6-7-9-29(28)34-25)36-31(38)30-16-27(39(3,4)5)15-26(35-30)19-37-18-22(2)33-20-37;31-27-8-7-22(16-21(27)5-6-24-18-35-17-23-2-1-9-36-29(23)24)28(38)15-20-3-4-25(26(14-20)30(32,33)34)19-37-10-12-39-13-11-37/h5,7-9,11-12,18,20-21,30,37H,3-4,13-17,19,22H2,1-2H3;6-10,12,14-18,20H,19H2,1-5H3,(H,36,38);1-4,7-9,14,16-18H,10-13,15,19H2.
What are the key properties of 1-[4-fluoro-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]-2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;6-[(4-methylimidazol-1-yl)methyl]-N-[4-methyl-3-(2-quinoxalin-2-ylethynyl)phenyl]-4-trimethylsilylpyridine-2-carboxamide;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(6-pyrrolidin-2-yl-3-pyridinyl)ethynyl]phenyl]ethanone?
1-[4-fluoro-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]-2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;6-[(4-methylimidazol-1-yl)methyl]-N-[4-methyl-3-(2-quinoxalin-2-ylethynyl)phenyl]-4-trimethylsilylpyridine-2-carboxamide;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(6-pyrrolidin-2-yl-3-pyridinyl)ethynyl]phenyl]ethanone has a molecular weight of 1624.90 g/mol, XLogP of 15.93, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]-2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;6-[(4-methylimidazol-1-yl)methyl]-N-[4-methyl-3-(2-quinoxalin-2-ylethynyl)phenyl]-4-trimethylsilylpyridine-2-carboxamide;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(6-pyrrolidin-2-yl-3-pyridinyl)ethynyl]phenyl]ethanone is sourced from PubChem (CID 160887473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).