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;methyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoylfuran-2-carboxylate;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

C109H134BrF2N15O21S4 — CID 158465009

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;methyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoylfuran-2-carboxylate;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)c3ccc(C(=O)OC)o3)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/C37H45N5O7S2.C36H40BrF2N5O4S.C36H43N5O7S.3H2O/c1-6-8-16-40(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;1-5-7-17-39(18-8-6-2)35(44)30-19-24(3)41(37-30)31-14-13-27(38-49(46)33-16-15-32(48-33)36(45)47-4)21-29(31)34(43)40-22-26-12-10-9-11-25(26)20-28(40)23-42;;;/h10-15,18,20,23,28,39,43H,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;9-16,19,21,28,38,42H,5-8,17-18,20,22-23H2,1-4H3;3*1H2/t28-,51?;27-,49?;28-,49?;;;/m000.../s1
InChIKeyDXQTYZJFJPZKTD-AXWJHXFLSA-N
MW2236.52 g/mol
LogP15.55
Rot. Bonds42

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;methyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoylfuran-2-carboxylate;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;methyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoylfuran-2-carboxylate;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 158465009) has the molecular formula C109H134BrF2N15O21S4 and a molecular weight of 2236.52 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;methyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoylfuran-2-carboxylate;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;methyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoylfuran-2-carboxylate;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 CID158465009
Molecular FormulaC109H134BrF2N15O21S4
Molecular Weight2236.52 g/mol
Exact Mass2233.79
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;methyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoylfuran-2-carboxylate;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)c3ccc(C(=O)OC)o3)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/C37H45N5O7S2.C36H40BrF2N5O4S.C36H43N5O7S.3H2O/c1-6-8-16-40(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;1-5-7-17-39(18-8-6-2)35(44)30-19-24(3)41(37-30)31-14-13-27(38-49(46)33-16-15-32(48-33)36(45)47-4)21-29(31)34(43)40-22-26-12-10-9-11-25(26)20-28(40)23-42;;;/h10-15,18,20,23,28,39,43H,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;9-16,19,21,28,38,42H,5-8,17-18,20,22-23H2,1-4H3;3*1H2/t28-,51?;27-,49?;28-,49?;;;/m000.../s1
InChIKeyDXQTYZJFJPZKTD-AXWJHXFLSA-N
XLogP15.55
TPSA492.78 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds42
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002236.52
LogP ≤ 515.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

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;methyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoylfuran-2-carboxylate;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

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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;methyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoylfuran-2-carboxylate;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;methyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoylfuran-2-carboxylate;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 158465009) 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;methyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoylfuran-2-carboxylate;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;methyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoylfuran-2-carboxylate;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;methyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoylfuran-2-carboxylate;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)c3ccc(C(=O)OC)o3)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;methyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoylfuran-2-carboxylate;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 DXQTYZJFJPZKTD-AXWJHXFLSA-N. The full InChI is InChI=1S/C37H45N5O7S2.C36H40BrF2N5O4S.C36H43N5O7S.3H2O/c1-6-8-16-40(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;1-5-7-17-39(18-8-6-2)35(44)30-19-24(3)41(37-30)31-14-13-27(38-49(46)33-16-15-32(48-33)36(45)47-4)21-29(31)34(43)40-22-26-12-10-9-11-25(26)20-28(40)23-42;;;/h10-15,18,20,23,28,39,43H,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;9-16,19,21,28,38,42H,5-8,17-18,20,22-23H2,1-4H3;3*1H2/t28-,51?;27-,49?;28-,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;methyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoylfuran-2-carboxylate;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;methyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoylfuran-2-carboxylate;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 2236.52 g/mol, XLogP of 15.55, 42 rotatable bonds, 6 hydrogen bond donors, and 25 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;methyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoylfuran-2-carboxylate;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 158465009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).