tert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide

C110H119F4N19O6 — CID 157488850

IUPACtert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
SMILESC=C(C)N1CCN(c2ccc(C(=O)NCCCc3cn[nH]c3)cc2C#Cc2ccc(F)cc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)NCCCc3cn[nH]c3)cc2C#Cc2ccc(F)cc2)CC1.CN1CCN(c2ccc(C(=O)NCCCc3cn[nH]c3)cc2C#Cc2ccc(F)cc2)CC1.O=C(NCCCc1cn[nH]c1)c1ccc(N2CCCCC2)c(C#Cc2ccc(F)cc2)c1
InChIInChI=1S/C30H34FN5O3.C28H30FN5O.C26H28FN5O.C26H27FN4O/c1-30(2,3)39-29(38)36-17-15-35(16-18-36)27-13-10-25(28(37)32-14-4-5-23-20-33-34-21-23)19-24(27)9-6-22-7-11-26(31)12-8-22;1-21(2)33-14-16-34(17-15-33)27-12-9-25(28(35)30-13-3-4-23-19-31-32-20-23)18-24(27)8-5-22-6-10-26(29)11-7-22;1-31-13-15-32(16-14-31)25-11-8-23(26(33)28-12-2-3-21-18-29-30-19-21)17-22(25)7-4-20-5-9-24(27)10-6-20;27-24-11-7-20(8-12-24)6-9-22-17-23(10-13-25(22)31-15-2-1-3-16-31)26(32)28-14-4-5-21-18-29-30-19-21/h7-8,10-13,19-21H,4-5,14-18H2,1-3H3,(H,32,37)(H,33,34);6-7,9-12,18-20H,1,3-4,13-17H2,2H3,(H,30,35)(H,31,32);5-6,8-11,17-19H,2-3,12-16H2,1H3,(H,28,33)(H,29,30);7-8,10-13,17-19H,1-5,14-16H2,(H,28,32)(H,29,30)
InChIKeyBXANBIAKOZMORA-UHFFFAOYSA-N
MW1879.28 g/mol
LogP15.70
Rot. Bonds25

About tert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide

tert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide (PubChem CID 157488850) has the molecular formula C110H119F4N19O6 and a molecular weight of 1879.28 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
PubChem CID157488850
Molecular FormulaC110H119F4N19O6
Molecular Weight1879.28 g/mol
Exact Mass1877.95
IUPAC Nametert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
SMILESC=C(C)N1CCN(c2ccc(C(=O)NCCCc3cn[nH]c3)cc2C#Cc2ccc(F)cc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)NCCCc3cn[nH]c3)cc2C#Cc2ccc(F)cc2)CC1.CN1CCN(c2ccc(C(=O)NCCCc3cn[nH]c3)cc2C#Cc2ccc(F)cc2)CC1.O=C(NCCCc1cn[nH]c1)c1ccc(N2CCCCC2)c(C#Cc2ccc(F)cc2)c1
InChIInChI=1S/C30H34FN5O3.C28H30FN5O.C26H28FN5O.C26H27FN4O/c1-30(2,3)39-29(38)36-17-15-35(16-18-36)27-13-10-25(28(37)32-14-4-5-23-20-33-34-21-23)19-24(27)9-6-22-7-11-26(31)12-8-22;1-21(2)33-14-16-34(17-15-33)27-12-9-25(28(35)30-13-3-4-23-19-31-32-20-23)18-24(27)8-5-22-6-10-26(29)11-7-22;1-31-13-15-32(16-14-31)25-11-8-23(26(33)28-12-2-3-21-18-29-30-19-21)17-22(25)7-4-20-5-9-24(27)10-6-20;27-24-11-7-20(8-12-24)6-9-22-17-23(10-13-25(22)31-15-2-1-3-16-31)26(32)28-14-4-5-21-18-29-30-19-21/h7-8,10-13,19-21H,4-5,14-18H2,1-3H3,(H,32,37)(H,33,34);6-7,9-12,18-20H,1,3-4,13-17H2,2H3,(H,30,35)(H,31,32);5-6,8-11,17-19H,2-3,12-16H2,1H3,(H,28,33)(H,29,30);7-8,10-13,17-19H,1-5,14-16H2,(H,28,32)(H,29,30)
InChIKeyBXANBIAKOZMORA-UHFFFAOYSA-N
XLogP15.70
TPSA280.10 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001879.28
LogP ≤ 515.70
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide with MolForge

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Related Compounds

tert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate
CID 118203163
N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-oxopyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-phenylpyrrolidine-1-carboxylate;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(trifluoromethyl)-2H-indazol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 160482801
3-[2-(4-ethylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-ethynyl-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(3-hydroxy-3-methylbut-1-ynyl)-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzamide
CID 160962555
4-[4-(1,1-difluoroethyl)piperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-(3-ethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-[2-(2-hydroxyethyl)piperidin-1-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 161635168
4-(2-azaspiro[4.5]decan-2-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-(azepan-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperidin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(1-methylpyrazol-4-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;bis(3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide)
CID 157837287
N-methyl-4-[[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]benzamide;N-methyl-4-[[6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]benzamide;4-[[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-N-phenylbenzamide;N-phenyl-4-[[6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]benzamide;4-[[6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]benzamide
CID 157943941
tert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate;4-(3-ethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 158384226
4-(3,3-dimethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(3-oxopiperidin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-[2-(piperidin-1-ylmethyl)morpholin-4-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 159085542
5-(2-aminoethyl)-1H-pyrazolo[4,5-c]quinolin-4-one;2-fluoro-N-[3-(3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)propyl]benzamide;3-fluoro-N-[3-(3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)propyl]benzamide;4-fluoro-N-[3-(3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)propyl]benzamide
CID 159678174
N-methyl-4-[[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]benzamide;N-methyl-4-[[6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]benzamide;4-[[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-N-phenylbenzamide;N-phenyl-4-[[6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]benzamide
CID 160599624
4-(azepan-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperidin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(1-methylpyrazol-4-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;bis(3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide)
CID 160699077
2-cyclohexyl-1-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]piperidin-1-yl]ethanone;cyclohexyl-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]piperidin-1-yl]methanone;2-phenyl-1-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]piperidin-1-yl]ethanone;phenyl-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]piperidin-1-yl]methanone;3-phenyl-1-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]piperidin-1-yl]propan-1-one
CID 160973066

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The IUPAC name of tert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide (CID 157488850) is tert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide.
What is the SMILES notation for tert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The canonical SMILES for tert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide is C=C(C)N1CCN(c2ccc(C(=O)NCCCc3cn[nH]c3)cc2C#Cc2ccc(F)cc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)NCCCc3cn[nH]c3)cc2C#Cc2ccc(F)cc2)CC1.CN1CCN(c2ccc(C(=O)NCCCc3cn[nH]c3)cc2C#Cc2ccc(F)cc2)CC1.O=C(NCCCc1cn[nH]c1)c1ccc(N2CCCCC2)c(C#Cc2ccc(F)cc2)c1.
What is the InChIKey of tert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The InChIKey is BXANBIAKOZMORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O3.C28H30FN5O.C26H28FN5O.C26H27FN4O/c1-30(2,3)39-29(38)36-17-15-35(16-18-36)27-13-10-25(28(37)32-14-4-5-23-20-33-34-21-23)19-24(27)9-6-22-7-11-26(31)12-8-22;1-21(2)33-14-16-34(17-15-33)27-12-9-25(28(35)30-13-3-4-23-19-31-32-20-23)18-24(27)8-5-22-6-10-26(29)11-7-22;1-31-13-15-32(16-14-31)25-11-8-23(26(33)28-12-2-3-21-18-29-30-19-21)17-22(25)7-4-20-5-9-24(27)10-6-20;27-24-11-7-20(8-12-24)6-9-22-17-23(10-13-25(22)31-15-2-1-3-16-31)26(32)28-14-4-5-21-18-29-30-19-21/h7-8,10-13,19-21H,4-5,14-18H2,1-3H3,(H,32,37)(H,33,34);6-7,9-12,18-20H,1,3-4,13-17H2,2H3,(H,30,35)(H,31,32);5-6,8-11,17-19H,2-3,12-16H2,1H3,(H,28,33)(H,29,30);7-8,10-13,17-19H,1-5,14-16H2,(H,28,32)(H,29,30).
What are the key properties of tert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
tert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide has a molecular weight of 1879.28 g/mol, XLogP of 15.70, 25 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide is sourced from PubChem (CID 157488850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).