1-[4-[(4-bromo-2,5-difluorophenyl)sulfinylamino]-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-cyanophenyl)sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;methyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoyl-4-methoxythiophene-3-carboxylate;trihydrate

C110H133BrF2N16O18S4 — CID 158960717

IUPAC1-[4-[(4-bromo-2,5-difluorophenyl)sulfinylamino]-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-cyanophenyl)sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;methyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoyl-4-methoxythiophene-3-carboxylate;trihydrate
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3cc(F)c(Br)cc3F)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3cccc(C#N)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3scc(C(=O)OC)c3OC)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.O.O.O
InChIInChI=1S/C37H42N6O4S.C37H45N5O7S2.C36H40BrF2N5O4S.3H2O/c1-4-6-17-41(18-7-5-2)37(46)34-19-26(3)43(39-34)35-16-15-30(40-48(47)32-14-10-11-27(20-32)23-38)22-33(35)36(45)42-24-29-13-9-8-12-28(29)21-31(42)25-44;1-6-8-16-40(17-9-7-2)35(45)31-18-24(3)42(38-31)32-15-14-27(39-51(47)37-33(48-4)30(23-50-37)36(46)49-5)20-29(32)34(44)41-21-26-13-11-10-12-25(26)19-28(41)22-43;1-4-6-14-42(15-7-5-2)36(47)32-16-23(3)44(40-32)33-13-12-26(41-49(48)34-20-30(38)29(37)19-31(34)39)18-28(33)35(46)43-21-25-11-9-8-10-24(25)17-27(43)22-45;;;/h8-16,19-20,22,31,40,44H,4-7,17-18,21,24-25H2,1-3H3;10-15,18,20,23,28,39,43H,6-9,16-17,19,21-22H2,1-5H3;8-13,16,18-20,27,41,45H,4-7,14-15,17,21-22H2,1-3H3;3*1H2/t31-,48?;28-,51?;27-,49?;;;/m000.../s1
InChIKeyOIICTDYDOSMJOT-KARHPIJRSA-N
MW2213.54 g/mol
LogP16.05
Rot. Bonds41

About 1-[4-[(4-bromo-2,5-difluorophenyl)sulfinylamino]-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-cyanophenyl)sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;methyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoyl-4-methoxythiophene-3-carboxylate;trihydrate

1-[4-[(4-bromo-2,5-difluorophenyl)sulfinylamino]-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-cyanophenyl)sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;methyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoyl-4-methoxythiophene-3-carboxylate;trihydrate (PubChem CID 158960717) has the molecular formula C110H133BrF2N16O18S4 and a molecular weight of 2213.54 g/mol. Its IUPAC name is 1-[4-[(4-bromo-2,5-difluorophenyl)sulfinylamino]-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-cyanophenyl)sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;methyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoyl-4-methoxythiophene-3-carboxylate;trihydrate.

Molecular Properties

Compound Name1-[4-[(4-bromo-2,5-difluorophenyl)sulfinylamino]-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-cyanophenyl)sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;methyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoyl-4-methoxythiophene-3-carboxylate;trihydrate
PubChem CID158960717
Molecular FormulaC110H133BrF2N16O18S4
Molecular Weight2213.54 g/mol
Exact Mass2210.80
IUPAC Name1-[4-[(4-bromo-2,5-difluorophenyl)sulfinylamino]-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-cyanophenyl)sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;methyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoyl-4-methoxythiophene-3-carboxylate;trihydrate
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3cc(F)c(Br)cc3F)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3cccc(C#N)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3scc(C(=O)OC)c3OC)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.O.O.O
InChIInChI=1S/C37H42N6O4S.C37H45N5O7S2.C36H40BrF2N5O4S.3H2O/c1-4-6-17-41(18-7-5-2)37(46)34-19-26(3)43(39-34)35-16-15-30(40-48(47)32-14-10-11-27(20-32)23-38)22-33(35)36(45)42-24-29-13-9-8-12-28(29)21-31(42)25-44;1-6-8-16-40(17-9-7-2)35(45)31-18-24(3)42(38-31)32-15-14-27(39-51(47)37-33(48-4)30(23-50-37)36(46)49-5)20-29(32)34(44)41-21-26-13-11-10-12-25(26)19-28(41)22-43;1-4-6-14-42(15-7-5-2)36(47)32-16-23(3)44(40-32)33-13-12-26(41-49(48)34-20-30(38)29(37)19-31(34)39)18-28(33)35(46)43-21-25-11-9-8-10-24(25)17-27(43)22-45;;;/h8-16,19-20,22,31,40,44H,4-7,17-18,21,24-25H2,1-3H3;10-15,18,20,23,28,39,43H,6-9,16-17,19,21-22H2,1-5H3;8-13,16,18-20,27,41,45H,4-7,14-15,17,21-22H2,1-3H3;3*1H2/t31-,48?;28-,51?;27-,49?;;;/m000.../s1
InChIKeyOIICTDYDOSMJOT-KARHPIJRSA-N
XLogP16.05
TPSA477.13 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds41
Heavy Atoms151
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002213.54
LogP ≤ 516.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-[4-[(4-bromo-2,5-difluorophenyl)sulfinylamino]-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-cyanophenyl)sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;methyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoyl-4-methoxythiophene-3-carboxylate;trihydrate 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-[4-[(4-bromo-2,5-difluorophenyl)sulfinylamino]-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-cyanophenyl)sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;methyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoyl-4-methoxythiophene-3-carboxylate;trihydrate?
The IUPAC name of 1-[4-[(4-bromo-2,5-difluorophenyl)sulfinylamino]-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-cyanophenyl)sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;methyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoyl-4-methoxythiophene-3-carboxylate;trihydrate (CID 158960717) is 1-[4-[(4-bromo-2,5-difluorophenyl)sulfinylamino]-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-cyanophenyl)sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;methyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoyl-4-methoxythiophene-3-carboxylate;trihydrate.
What is the SMILES notation for 1-[4-[(4-bromo-2,5-difluorophenyl)sulfinylamino]-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-cyanophenyl)sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;methyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoyl-4-methoxythiophene-3-carboxylate;trihydrate?
The canonical SMILES for 1-[4-[(4-bromo-2,5-difluorophenyl)sulfinylamino]-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-cyanophenyl)sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;methyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoyl-4-methoxythiophene-3-carboxylate;trihydrate is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3cc(F)c(Br)cc3F)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3cccc(C#N)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3scc(C(=O)OC)c3OC)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.O.O.O.
What is the InChIKey of 1-[4-[(4-bromo-2,5-difluorophenyl)sulfinylamino]-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-cyanophenyl)sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;methyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoyl-4-methoxythiophene-3-carboxylate;trihydrate?
The InChIKey is OIICTDYDOSMJOT-KARHPIJRSA-N. The full InChI is InChI=1S/C37H42N6O4S.C37H45N5O7S2.C36H40BrF2N5O4S.3H2O/c1-4-6-17-41(18-7-5-2)37(46)34-19-26(3)43(39-34)35-16-15-30(40-48(47)32-14-10-11-27(20-32)23-38)22-33(35)36(45)42-24-29-13-9-8-12-28(29)21-31(42)25-44;1-6-8-16-40(17-9-7-2)35(45)31-18-24(3)42(38-31)32-15-14-27(39-51(47)37-33(48-4)30(23-50-37)36(46)49-5)20-29(32)34(44)41-21-26-13-11-10-12-25(26)19-28(41)22-43;1-4-6-14-42(15-7-5-2)36(47)32-16-23(3)44(40-32)33-13-12-26(41-49(48)34-20-30(38)29(37)19-31(34)39)18-28(33)35(46)43-21-25-11-9-8-10-24(25)17-27(43)22-45;;;/h8-16,19-20,22,31,40,44H,4-7,17-18,21,24-25H2,1-3H3;10-15,18,20,23,28,39,43H,6-9,16-17,19,21-22H2,1-5H3;8-13,16,18-20,27,41,45H,4-7,14-15,17,21-22H2,1-3H3;3*1H2/t31-,48?;28-,51?;27-,49?;;;/m000.../s1.
What are the key properties of 1-[4-[(4-bromo-2,5-difluorophenyl)sulfinylamino]-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-cyanophenyl)sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;methyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoyl-4-methoxythiophene-3-carboxylate;trihydrate?
1-[4-[(4-bromo-2,5-difluorophenyl)sulfinylamino]-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-cyanophenyl)sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;methyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoyl-4-methoxythiophene-3-carboxylate;trihydrate has a molecular weight of 2213.54 g/mol, XLogP of 16.05, 41 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-bromo-2,5-difluorophenyl)sulfinylamino]-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-cyanophenyl)sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;methyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoyl-4-methoxythiophene-3-carboxylate;trihydrate is sourced from PubChem (CID 158960717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).