N,N-dibutyl-1-[4-[(5-chloro-2-fluorophenyl)sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(3-fluoro-4-methoxyphenyl)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]sulfinamoylfuran-2-carboxylate;trihydrate

C109H134ClF2N15O19S3 — CID 159558619

About N,N-dibutyl-1-[4-[(5-chloro-2-fluorophenyl)sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(3-fluoro-4-methoxyphenyl)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]sulfinamoylfuran-2-carboxylate;trihydrate

N,N-dibutyl-1-[4-[(5-chloro-2-fluorophenyl)sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(3-fluoro-4-methoxyphenyl)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]sulfinamoylfuran-2-carboxylate;trihydrate (PubChem CID 159558619) has the molecular formula C109H134ClF2N15O19S3 and a molecular weight of 2128.01 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[(5-chloro-2-fluorophenyl)sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(3-fluoro-4-methoxyphenyl)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]sulfinamoylfuran-2-carboxylate;trihydrate.

Molecular Properties

• Compound Name: N,N-dibutyl-1-[4-[(5-chloro-2-fluorophenyl)sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(3-fluoro-4-methoxyphenyl)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]sulfinamoylfuran-2-carboxylate;trihydrate
• PubChem CID: 159558619
• Molecular Formula: C109H134ClF2N15O19S3
• Molecular Weight: 2128.01 g/mol
• Exact Mass: 2125.88
• IUPAC Name: N,N-dibutyl-1-[4-[(5-chloro-2-fluorophenyl)sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(3-fluoro-4-methoxyphenyl)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]sulfinamoylfuran-2-carboxylate;trihydrate
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3cc(Cl)ccc3F)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)c3ccc(OC)c(F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.O.O.O
• InChI: InChI=1S/C37H44FN5O5S.C36H41ClFN5O4S.C36H43N5O7S.3H2O/c1-5-7-17-41(18-8-6-2)37(46)33-19-25(3)43(39-33)34-15-13-28(40-49(47)30-14-16-35(48-4)32(38)22-30)21-31(34)36(45)42-23-27-12-10-9-11-26(27)20-29(42)24-44;1-4-6-16-41(17-7-5-2)36(46)32-18-24(3)43(39-32)33-15-13-28(40-48(47)34-20-27(37)12-14-31(34)38)21-30(33)35(45)42-22-26-11-9-8-10-25(26)19-29(42)23-44;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;;;/h9-16,19,21-22,29,40,44H,5-8,17-18,20,23-24H2,1-4H3;8-15,18,20-21,29,40,44H,4-7,16-17,19,22-23H2,1-3H3;9-16,19,21,28,38,42H,5-8,17-18,20,22-23H2,1-4H3;3*1H2/t29-,49?;29-,48?;28-,49?;;;/m000.../s1
• InChIKey: KXXIYCAFFHLNOX-YJOQNYGASA-N
• XLogP: 15.60
• TPSA: 466.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 41
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2128.01
LogP ≤ 5	15.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-[(5-chloro-2-fluorophenyl)sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(3-fluoro-4-methoxyphenyl)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]sulfinamoylfuran-2-carboxylate;trihydrate?

The IUPAC name of N,N-dibutyl-1-[4-[(5-chloro-2-fluorophenyl)sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(3-fluoro-4-methoxyphenyl)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]sulfinamoylfuran-2-carboxylate;trihydrate (CID 159558619) is N,N-dibutyl-1-[4-[(5-chloro-2-fluorophenyl)sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(3-fluoro-4-methoxyphenyl)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]sulfinamoylfuran-2-carboxylate;trihydrate.

What is the SMILES notation for N,N-dibutyl-1-[4-[(5-chloro-2-fluorophenyl)sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(3-fluoro-4-methoxyphenyl)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]sulfinamoylfuran-2-carboxylate;trihydrate?

The canonical SMILES for N,N-dibutyl-1-[4-[(5-chloro-2-fluorophenyl)sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(3-fluoro-4-methoxyphenyl)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]sulfinamoylfuran-2-carboxylate;trihydrate is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3cc(Cl)ccc3F)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)c3ccc(OC)c(F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.O.O.O.

What is the InChIKey of N,N-dibutyl-1-[4-[(5-chloro-2-fluorophenyl)sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(3-fluoro-4-methoxyphenyl)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]sulfinamoylfuran-2-carboxylate;trihydrate?

The InChIKey is KXXIYCAFFHLNOX-YJOQNYGASA-N. The full InChI is InChI=1S/C37H44FN5O5S.C36H41ClFN5O4S.C36H43N5O7S.3H2O/c1-5-7-17-41(18-8-6-2)37(46)33-19-25(3)43(39-33)34-15-13-28(40-49(47)30-14-16-35(48-4)32(38)22-30)21-31(34)36(45)42-23-27-12-10-9-11-26(27)20-29(42)24-44;1-4-6-16-41(17-7-5-2)36(46)32-18-24(3)43(39-32)33-15-13-28(40-48(47)34-20-27(37)12-14-31(34)38)21-30(33)35(45)42-22-26-11-9-8-10-25(26)19-29(42)23-44;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;;;/h9-16,19,21-22,29,40,44H,5-8,17-18,20,23-24H2,1-4H3;8-15,18,20-21,29,40,44H,4-7,16-17,19,22-23H2,1-3H3;9-16,19,21,28,38,42H,5-8,17-18,20,22-23H2,1-4H3;3*1H2/t29-,49?;29-,48?;28-,49?;;;/m000.../s1.

What are the key properties of N,N-dibutyl-1-[4-[(5-chloro-2-fluorophenyl)sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(3-fluoro-4-methoxyphenyl)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]sulfinamoylfuran-2-carboxylate;trihydrate?

N,N-dibutyl-1-[4-[(5-chloro-2-fluorophenyl)sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(3-fluoro-4-methoxyphenyl)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]sulfinamoylfuran-2-carboxylate;trihydrate has a molecular weight of 2128.01 g/mol, XLogP of 15.60, 41 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-1-[4-[(5-chloro-2-fluorophenyl)sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(3-fluoro-4-methoxyphenyl)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]sulfinamoylfuran-2-carboxylate;trihydrate is sourced from PubChem (CID 159558619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).