1-[4-[[2-(3-bromophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide

C155H181BrClF3N20O18 — CID 162214498

IUPAC1-[4-[[2-(3-bromophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3ccc(OC)c(C(F)(F)F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3ccc(OC)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3cccc(Br)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3ccccc3Cl)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C40H46F3N5O5.C39H47N5O5.C38H44BrN5O4.C38H44ClN5O4/c1-5-7-17-46(18-8-6-2)39(52)34-19-26(3)48(45-34)35-15-14-30(44-37(50)21-27-13-16-36(53-4)33(20-27)40(41,42)43)23-32(35)38(51)47-24-29-12-10-9-11-28(29)22-31(47)25-49;1-5-7-19-42(20-8-6-2)39(48)35-21-27(3)44(41-35)36-18-15-31(40-37(46)22-28-13-16-33(49-4)17-14-28)24-34(36)38(47)43-25-30-12-10-9-11-29(30)23-32(43)26-45;1-4-6-17-42(18-7-5-2)38(48)34-19-26(3)44(41-34)35-16-15-31(40-36(46)21-27-11-10-14-30(39)20-27)23-33(35)37(47)43-24-29-13-9-8-12-28(29)22-32(43)25-45;1-4-6-18-42(19-7-5-2)38(48)34-20-26(3)44(41-34)35-17-16-30(40-36(46)22-28-13-10-11-15-33(28)39)23-32(35)37(47)43-24-29-14-9-8-12-27(29)21-31(43)25-45/h9-16,19-20,23,31,49H,5-8,17-18,21-22,24-25H2,1-4H3,(H,44,50);9-18,21,24,32,45H,5-8,19-20,22-23,25-26H2,1-4H3,(H,40,46);8-16,19-20,23,32,45H,4-7,17-18,21-22,24-25H2,1-3H3,(H,40,46);8-17,20,23,31,45H,4-7,18-19,21-22,24-25H2,1-3H3,(H,40,46)/t31-;2*32-;31-/m0000/s1
InChIKeyZTHALBLXQABLPG-WJCWOMDYSA-N
MW2784.63 g/mol
LogP26.31
Rot. Bonds54

About 1-[4-[[2-(3-bromophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide

1-[4-[[2-(3-bromophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 162214498) has the molecular formula C155H181BrClF3N20O18 and a molecular weight of 2784.63 g/mol. Its IUPAC name is 1-[4-[[2-(3-bromophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-[[2-(3-bromophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID162214498
Molecular FormulaC155H181BrClF3N20O18
Molecular Weight2784.63 g/mol
Exact Mass2781.27
IUPAC Name1-[4-[[2-(3-bromophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3ccc(OC)c(C(F)(F)F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3ccc(OC)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3cccc(Br)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3ccccc3Cl)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C40H46F3N5O5.C39H47N5O5.C38H44BrN5O4.C38H44ClN5O4/c1-5-7-17-46(18-8-6-2)39(52)34-19-26(3)48(45-34)35-15-14-30(44-37(50)21-27-13-16-36(53-4)33(20-27)40(41,42)43)23-32(35)38(51)47-24-29-12-10-9-11-28(29)22-31(47)25-49;1-5-7-19-42(20-8-6-2)39(48)35-21-27(3)44(41-35)36-18-15-31(40-37(46)22-28-13-16-33(49-4)17-14-28)24-34(36)38(47)43-25-30-12-10-9-11-29(30)23-32(43)26-45;1-4-6-17-42(18-7-5-2)38(48)34-19-26(3)44(41-34)35-16-15-31(40-36(46)21-27-11-10-14-30(39)20-27)23-33(35)37(47)43-24-29-13-9-8-12-28(29)22-32(43)25-45;1-4-6-18-42(19-7-5-2)38(48)34-20-26(3)44(41-34)35-17-16-30(40-36(46)22-28-13-10-11-15-33(28)39)23-32(35)37(47)43-24-29-14-9-8-12-27(29)21-31(43)25-45/h9-16,19-20,23,31,49H,5-8,17-18,21-22,24-25H2,1-4H3,(H,44,50);9-18,21,24,32,45H,5-8,19-20,22-23,25-26H2,1-4H3,(H,40,46);8-16,19-20,23,32,45H,4-7,17-18,21-22,24-25H2,1-3H3,(H,40,46);8-17,20,23,31,45H,4-7,18-19,21-22,24-25H2,1-3H3,(H,40,46)/t31-;2*32-;31-/m0000/s1
InChIKeyZTHALBLXQABLPG-WJCWOMDYSA-N
XLogP26.31
TPSA449.54 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds54
Heavy Atoms198
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002784.63
LogP ≤ 526.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Analyze 1-[4-[[2-(3-bromophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide with MolForge

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Related Compounds

N,N-dibutyl-1-[4-(3-carbamoyl-4-chlorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(4-chloro-3-propanoylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[3-(trifluoromethoxy)phenyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 159469643
N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-hydroxy-6-oxo-1-phenylpyridazine-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxy-3-methylphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
CID 161203880
1-[4-[(2-benzylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(2,6-dichlorophenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide
CID 161219664
1-[4-[[2-(3-bromo-4-methoxyphenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[3-(2,3-dihydro-1-benzofuran-3-yl)propanoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(3-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
CID 157970561
N,N-dibutyl-1-[4-[[2-(2-chloro-4-fluorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-hydroxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
CID 158446581
N,N-dibutyl-1-[4-(2,3-dichlorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,4-difluorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxynaphthalen-1-yl)phenyl]-5-methylpyrazole-3-carboxamide
CID 159106213
N,N-dibutyl-1-[4-[[2-(3-cyanophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(3,4-difluorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(2-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
CID 159409395
N,N-dibutyl-1-[4-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(4-fluorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 160021514
1-[4-[(4-acetamido-2-phenylbutanoyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(4-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(3-fluorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 160404734
N,N-dibutyl-1-[4-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxy-3-methylphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
CID 160427632
N,N-dibutyl-1-[4-[[2-(2-chloro-4-fluorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 160554697
1-[4-[[2-(3-bromophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(3-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
CID 160555835

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(3-bromophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 1-[4-[[2-(3-bromophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide (CID 162214498) is 1-[4-[[2-(3-bromophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[4-[[2-(3-bromophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-[4-[[2-(3-bromophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3ccc(OC)c(C(F)(F)F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3ccc(OC)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3cccc(Br)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3ccccc3Cl)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of 1-[4-[[2-(3-bromophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is ZTHALBLXQABLPG-WJCWOMDYSA-N. The full InChI is InChI=1S/C40H46F3N5O5.C39H47N5O5.C38H44BrN5O4.C38H44ClN5O4/c1-5-7-17-46(18-8-6-2)39(52)34-19-26(3)48(45-34)35-15-14-30(44-37(50)21-27-13-16-36(53-4)33(20-27)40(41,42)43)23-32(35)38(51)47-24-29-12-10-9-11-28(29)22-31(47)25-49;1-5-7-19-42(20-8-6-2)39(48)35-21-27(3)44(41-35)36-18-15-31(40-37(46)22-28-13-16-33(49-4)17-14-28)24-34(36)38(47)43-25-30-12-10-9-11-29(30)23-32(43)26-45;1-4-6-17-42(18-7-5-2)38(48)34-19-26(3)44(41-34)35-16-15-31(40-36(46)21-27-11-10-14-30(39)20-27)23-33(35)37(47)43-24-29-13-9-8-12-28(29)22-32(43)25-45;1-4-6-18-42(19-7-5-2)38(48)34-20-26(3)44(41-34)35-17-16-30(40-36(46)22-28-13-10-11-15-33(28)39)23-32(35)37(47)43-24-29-14-9-8-12-27(29)21-31(43)25-45/h9-16,19-20,23,31,49H,5-8,17-18,21-22,24-25H2,1-4H3,(H,44,50);9-18,21,24,32,45H,5-8,19-20,22-23,25-26H2,1-4H3,(H,40,46);8-16,19-20,23,32,45H,4-7,17-18,21-22,24-25H2,1-3H3,(H,40,46);8-17,20,23,31,45H,4-7,18-19,21-22,24-25H2,1-3H3,(H,40,46)/t31-;2*32-;31-/m0000/s1.
What are the key properties of 1-[4-[[2-(3-bromophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?
1-[4-[[2-(3-bromophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 2784.63 g/mol, XLogP of 26.31, 54 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(3-bromophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 162214498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).