4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]benzamide;4-(3,3-dimethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;N-[1-[3-[2-(4-methoxyphenyl)ethynyl]-4-morpholin-4-ylphenyl]ethenyl]-3-(1H-pyrazol-4-yl)propan-1-amine;3-[2-(4-methylphenyl)ethynyl]-N-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4-pyrrolidin-1-ylbenzamide

C109H116F2N16O5 — CID 157089443

IUPAC4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]benzamide;4-(3,3-dimethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;N-[1-[3-[2-(4-methoxyphenyl)ethynyl]-4-morpholin-4-ylphenyl]ethenyl]-3-(1H-pyrazol-4-yl)propan-1-amine;3-[2-(4-methylphenyl)ethynyl]-N-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4-pyrrolidin-1-ylbenzamide
SMILESC=C(NCCCc1cn[nH]c1)c1ccc(N2CCOCC2)c(C#Cc2ccc(OC)cc2)c1.CC1(C)CCCN(c2ccc(C(=O)NCCCc3cn[nH]c3)cc2C#Cc2ccc(F)cc2)C1.C[C@@H]1C[C@H](C)CN(c2ccc(C(=O)NC/C=C/c3cn[nH]c3)cc2C#Cc2ccc(F)cc2)C1.Cc1ccc(C#Cc2cc(C(=O)NC/C=C/c3cn[nH]c3)ccc2N2CCCC2)cc1
InChIInChI=1S/C28H31FN4O.C28H29FN4O.C27H30N4O2.C26H26N4O/c1-28(2)14-4-16-33(20-28)26-13-10-24(27(34)30-15-3-5-22-18-31-32-19-22)17-23(26)9-6-21-7-11-25(29)12-8-21;1-20-14-21(2)19-33(18-20)27-12-9-25(28(34)30-13-3-4-23-16-31-32-17-23)15-24(27)8-5-22-6-10-26(29)11-7-22;1-21(28-13-3-4-23-19-29-30-20-23)24-9-12-27(31-14-16-33-17-15-31)25(18-24)8-5-22-6-10-26(32-2)11-7-22;1-20-6-8-21(9-7-20)10-11-23-17-24(12-13-25(23)30-15-2-3-16-30)26(31)27-14-4-5-22-18-28-29-19-22/h7-8,10-13,17-19H,3-5,14-16,20H2,1-2H3,(H,30,34)(H,31,32);3-4,6-7,9-12,15-17,20-21H,13-14,18-19H2,1-2H3,(H,30,34)(H,31,32);6-7,9-12,18-20,28H,1,3-4,13-17H2,2H3,(H,29,30);4-9,12-13,17-19H,2-3,14-16H2,1H3,(H,27,31)(H,28,29)/b;4-3+;;5-4+/t;20-,21+;;
InChIKeyAEMJASFYMIKHPY-FADJPKHXSA-N
MW1768.23 g/mol
LogP17.82
Rot. Bonds24

About 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]benzamide;4-(3,3-dimethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;N-[1-[3-[2-(4-methoxyphenyl)ethynyl]-4-morpholin-4-ylphenyl]ethenyl]-3-(1H-pyrazol-4-yl)propan-1-amine;3-[2-(4-methylphenyl)ethynyl]-N-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4-pyrrolidin-1-ylbenzamide

4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]benzamide;4-(3,3-dimethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;N-[1-[3-[2-(4-methoxyphenyl)ethynyl]-4-morpholin-4-ylphenyl]ethenyl]-3-(1H-pyrazol-4-yl)propan-1-amine;3-[2-(4-methylphenyl)ethynyl]-N-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4-pyrrolidin-1-ylbenzamide (PubChem CID 157089443) has the molecular formula C109H116F2N16O5 and a molecular weight of 1768.23 g/mol. Its IUPAC name is 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]benzamide;4-(3,3-dimethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;N-[1-[3-[2-(4-methoxyphenyl)ethynyl]-4-morpholin-4-ylphenyl]ethenyl]-3-(1H-pyrazol-4-yl)propan-1-amine;3-[2-(4-methylphenyl)ethynyl]-N-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]benzamide;4-(3,3-dimethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;N-[1-[3-[2-(4-methoxyphenyl)ethynyl]-4-morpholin-4-ylphenyl]ethenyl]-3-(1H-pyrazol-4-yl)propan-1-amine;3-[2-(4-methylphenyl)ethynyl]-N-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4-pyrrolidin-1-ylbenzamide
PubChem CID157089443
Molecular FormulaC109H116F2N16O5
Molecular Weight1768.23 g/mol
Exact Mass1766.93
IUPAC Name4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]benzamide;4-(3,3-dimethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;N-[1-[3-[2-(4-methoxyphenyl)ethynyl]-4-morpholin-4-ylphenyl]ethenyl]-3-(1H-pyrazol-4-yl)propan-1-amine;3-[2-(4-methylphenyl)ethynyl]-N-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4-pyrrolidin-1-ylbenzamide
SMILESC=C(NCCCc1cn[nH]c1)c1ccc(N2CCOCC2)c(C#Cc2ccc(OC)cc2)c1.CC1(C)CCCN(c2ccc(C(=O)NCCCc3cn[nH]c3)cc2C#Cc2ccc(F)cc2)C1.C[C@@H]1C[C@H](C)CN(c2ccc(C(=O)NC/C=C/c3cn[nH]c3)cc2C#Cc2ccc(F)cc2)C1.Cc1ccc(C#Cc2cc(C(=O)NC/C=C/c3cn[nH]c3)ccc2N2CCCC2)cc1
InChIInChI=1S/C28H31FN4O.C28H29FN4O.C27H30N4O2.C26H26N4O/c1-28(2)14-4-16-33(20-28)26-13-10-24(27(34)30-15-3-5-22-18-31-32-19-22)17-23(26)9-6-21-7-11-25(29)12-8-21;1-20-14-21(2)19-33(18-20)27-12-9-25(28(34)30-13-3-4-23-16-31-32-17-23)15-24(27)8-5-22-6-10-26(29)11-7-22;1-21(28-13-3-4-23-19-29-30-20-23)24-9-12-27(31-14-16-33-17-15-31)25(18-24)8-5-22-6-10-26(32-2)11-7-22;1-20-6-8-21(9-7-20)10-11-23-17-24(12-13-25(23)30-15-2-3-16-30)26(31)27-14-4-5-22-18-28-29-19-22/h7-8,10-13,17-19H,3-5,14-16,20H2,1-2H3,(H,30,34)(H,31,32);3-4,6-7,9-12,15-17,20-21H,13-14,18-19H2,1-2H3,(H,30,34)(H,31,32);6-7,9-12,18-20,28H,1,3-4,13-17H2,2H3,(H,29,30);4-9,12-13,17-19H,2-3,14-16H2,1H3,(H,27,31)(H,28,29)/b;4-3+;;5-4+/t;20-,21+;;
InChIKeyAEMJASFYMIKHPY-FADJPKHXSA-N
XLogP17.82
TPSA245.47 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001768.23
LogP ≤ 517.82
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]benzamide;4-(3,3-dimethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;N-[1-[3-[2-(4-methoxyphenyl)ethynyl]-4-morpholin-4-ylphenyl]ethenyl]-3-(1H-pyrazol-4-yl)propan-1-amine;3-[2-(4-methylphenyl)ethynyl]-N-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4-pyrrolidin-1-ylbenzamide with MolForge

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Related Compounds

3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-(2-methoxyethyl)-5-(trifluoromethyl)benzamide;N-[[5-[4-[3-(2-cyclohexylethoxy)cyclobutyl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-methyl-N-[[5-[4-(2-methylidenepyrrolidin-1-yl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine
CID 157177571
N-[4-[chloro(difluoro)methoxy]phenyl]-3-(4-fluoro-1H-pyrazol-5-yl)-4-[(3R)-3-hydroxypyrrolidin-1-yl]benzamide;N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)benzamide;N-[4-[chloro(difluoro)methoxy]phenyl]-3-(5-methyl-1H-pyrazol-3-yl)-4-[(3R)-3-methylpyrrolidin-1-yl]benzamide;4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 160827002
3-[2-[4-[[1-[2-[2-(3-methoxyphenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-2-ium-2-yl]methoxy]phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 123217158
(3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;(3R)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;(3R)-N-[2-(dimethylcarbamoyl)-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;6-ethoxy-N-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;N-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 159399756

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]benzamide;4-(3,3-dimethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;N-[1-[3-[2-(4-methoxyphenyl)ethynyl]-4-morpholin-4-ylphenyl]ethenyl]-3-(1H-pyrazol-4-yl)propan-1-amine;3-[2-(4-methylphenyl)ethynyl]-N-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]benzamide;4-(3,3-dimethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;N-[1-[3-[2-(4-methoxyphenyl)ethynyl]-4-morpholin-4-ylphenyl]ethenyl]-3-(1H-pyrazol-4-yl)propan-1-amine;3-[2-(4-methylphenyl)ethynyl]-N-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4-pyrrolidin-1-ylbenzamide (CID 157089443) is 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]benzamide;4-(3,3-dimethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;N-[1-[3-[2-(4-methoxyphenyl)ethynyl]-4-morpholin-4-ylphenyl]ethenyl]-3-(1H-pyrazol-4-yl)propan-1-amine;3-[2-(4-methylphenyl)ethynyl]-N-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]benzamide;4-(3,3-dimethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;N-[1-[3-[2-(4-methoxyphenyl)ethynyl]-4-morpholin-4-ylphenyl]ethenyl]-3-(1H-pyrazol-4-yl)propan-1-amine;3-[2-(4-methylphenyl)ethynyl]-N-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]benzamide;4-(3,3-dimethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;N-[1-[3-[2-(4-methoxyphenyl)ethynyl]-4-morpholin-4-ylphenyl]ethenyl]-3-(1H-pyrazol-4-yl)propan-1-amine;3-[2-(4-methylphenyl)ethynyl]-N-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4-pyrrolidin-1-ylbenzamide is C=C(NCCCc1cn[nH]c1)c1ccc(N2CCOCC2)c(C#Cc2ccc(OC)cc2)c1.CC1(C)CCCN(c2ccc(C(=O)NCCCc3cn[nH]c3)cc2C#Cc2ccc(F)cc2)C1.C[C@@H]1C[C@H](C)CN(c2ccc(C(=O)NC/C=C/c3cn[nH]c3)cc2C#Cc2ccc(F)cc2)C1.Cc1ccc(C#Cc2cc(C(=O)NC/C=C/c3cn[nH]c3)ccc2N2CCCC2)cc1.
What is the InChIKey of 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]benzamide;4-(3,3-dimethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;N-[1-[3-[2-(4-methoxyphenyl)ethynyl]-4-morpholin-4-ylphenyl]ethenyl]-3-(1H-pyrazol-4-yl)propan-1-amine;3-[2-(4-methylphenyl)ethynyl]-N-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4-pyrrolidin-1-ylbenzamide?
The InChIKey is AEMJASFYMIKHPY-FADJPKHXSA-N. The full InChI is InChI=1S/C28H31FN4O.C28H29FN4O.C27H30N4O2.C26H26N4O/c1-28(2)14-4-16-33(20-28)26-13-10-24(27(34)30-15-3-5-22-18-31-32-19-22)17-23(26)9-6-21-7-11-25(29)12-8-21;1-20-14-21(2)19-33(18-20)27-12-9-25(28(34)30-13-3-4-23-16-31-32-17-23)15-24(27)8-5-22-6-10-26(29)11-7-22;1-21(28-13-3-4-23-19-29-30-20-23)24-9-12-27(31-14-16-33-17-15-31)25(18-24)8-5-22-6-10-26(32-2)11-7-22;1-20-6-8-21(9-7-20)10-11-23-17-24(12-13-25(23)30-15-2-3-16-30)26(31)27-14-4-5-22-18-28-29-19-22/h7-8,10-13,17-19H,3-5,14-16,20H2,1-2H3,(H,30,34)(H,31,32);3-4,6-7,9-12,15-17,20-21H,13-14,18-19H2,1-2H3,(H,30,34)(H,31,32);6-7,9-12,18-20,28H,1,3-4,13-17H2,2H3,(H,29,30);4-9,12-13,17-19H,2-3,14-16H2,1H3,(H,27,31)(H,28,29)/b;4-3+;;5-4+/t;20-,21+;;.
What are the key properties of 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]benzamide;4-(3,3-dimethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;N-[1-[3-[2-(4-methoxyphenyl)ethynyl]-4-morpholin-4-ylphenyl]ethenyl]-3-(1H-pyrazol-4-yl)propan-1-amine;3-[2-(4-methylphenyl)ethynyl]-N-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4-pyrrolidin-1-ylbenzamide?
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]benzamide;4-(3,3-dimethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;N-[1-[3-[2-(4-methoxyphenyl)ethynyl]-4-morpholin-4-ylphenyl]ethenyl]-3-(1H-pyrazol-4-yl)propan-1-amine;3-[2-(4-methylphenyl)ethynyl]-N-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4-pyrrolidin-1-ylbenzamide has a molecular weight of 1768.23 g/mol, XLogP of 17.82, 24 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]benzamide;4-(3,3-dimethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;N-[1-[3-[2-(4-methoxyphenyl)ethynyl]-4-morpholin-4-ylphenyl]ethenyl]-3-(1H-pyrazol-4-yl)propan-1-amine;3-[2-(4-methylphenyl)ethynyl]-N-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 157089443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).