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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(1-methylimidazol-4-yl)sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate

C113H139ClFN17O16S3 — CID 161212675

IUPACN,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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(1-methylimidazol-4-yl)sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate
SMILESCCCCN(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(Oc4ccc(C)cc4)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3cn(C)cn3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.O.O.O
InChIInChI=1S/C43H49N5O5S.C36H41ClFN5O4S.C34H43N7O4S.3H2O/c1-5-7-23-46(24-8-6-2)43(51)40-25-31(4)48(44-40)41-22-15-34(27-39(41)42(50)47-28-33-12-10-9-11-32(33)26-35(47)29-49)45-54(52)38-20-18-37(19-21-38)53-36-16-13-30(3)14-17-36;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;1-5-7-15-39(16-8-6-2)34(44)30-17-24(3)41(36-30)31-14-13-27(37-46(45)32-21-38(4)23-35-32)19-29(31)33(43)40-20-26-12-10-9-11-25(26)18-28(40)22-42;;;/h9-22,25,27,35,45,49H,5-8,23-24,26,28-29H2,1-4H3;8-15,18,20-21,29,40,44H,4-7,16-17,19,22-23H2,1-3H3;9-14,17,19,21,23,28,37,42H,5-8,15-16,18,20,22H2,1-4H3;3*1H2/t35-,54?;29-,48?;28-,46?;;;/m000.../s1
InChIKeyZRGKHSAHGMMMQE-YTYXLSGTSA-N
MW2142.11 g/mol
LogP16.90
Rot. Bonds41

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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(1-methylimidazol-4-yl)sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(1-methylimidazol-4-yl)sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate (PubChem CID 161212675) has the molecular formula C113H139ClFN17O16S3 and a molecular weight of 2142.11 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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(1-methylimidazol-4-yl)sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate.

Molecular Properties

Compound NameN,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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(1-methylimidazol-4-yl)sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate
PubChem CID161212675
Molecular FormulaC113H139ClFN17O16S3
Molecular Weight2142.11 g/mol
Exact Mass2139.94
IUPAC NameN,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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(1-methylimidazol-4-yl)sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate
SMILESCCCCN(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(Oc4ccc(C)cc4)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3cn(C)cn3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.O.O.O
InChIInChI=1S/C43H49N5O5S.C36H41ClFN5O4S.C34H43N7O4S.3H2O/c1-5-7-23-46(24-8-6-2)43(51)40-25-31(4)48(44-40)41-22-15-34(27-39(41)42(50)47-28-33-12-10-9-11-32(33)26-35(47)29-49)45-54(52)38-20-18-37(19-21-38)53-36-16-13-30(3)14-17-36;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;1-5-7-15-39(16-8-6-2)34(44)30-17-24(3)41(36-30)31-14-13-27(37-46(45)32-21-38(4)23-35-32)19-29(31)33(43)40-20-26-12-10-9-11-25(26)18-28(40)22-42;;;/h9-22,25,27,35,45,49H,5-8,23-24,26,28-29H2,1-4H3;8-15,18,20-21,29,40,44H,4-7,16-17,19,22-23H2,1-3H3;9-14,17,19,21,23,28,37,42H,5-8,15-16,18,20,22H2,1-4H3;3*1H2/t35-,54?;29-,48?;28-,46?;;;/m000.../s1
InChIKeyZRGKHSAHGMMMQE-YTYXLSGTSA-N
XLogP16.90
TPSA444.86 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds41
Heavy Atoms151
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002142.11
LogP ≤ 516.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Analyze 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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(1-methylimidazol-4-yl)sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate with MolForge

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Related Compounds

N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(2-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;hydrate
CID 159459646
N,N-dibutyl-1-[2-[(3S)-3-formyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide
CID 137465410
N,N-dibutyl-1-[4-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;hydrate
CID 162329771
N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)phenyl]sulfanylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 123491516
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-methylphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide
CID 71617600
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;hydrate
CID 162308321
N,N-dibutyl-1-[4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 123350332
N,N-dibutyl-1-[4-(3-cyano-4-fluorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 71611635
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
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
N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[hydroxy-(2-phenoxyanilino)methyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
CID 123223022
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide
CID 71617485

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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(1-methylimidazol-4-yl)sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(1-methylimidazol-4-yl)sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate (CID 161212675) 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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(1-methylimidazol-4-yl)sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(1-methylimidazol-4-yl)sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(1-methylimidazol-4-yl)sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;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(Oc4ccc(C)cc4)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3cn(C)cn3)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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(1-methylimidazol-4-yl)sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate?
The InChIKey is ZRGKHSAHGMMMQE-YTYXLSGTSA-N. The full InChI is InChI=1S/C43H49N5O5S.C36H41ClFN5O4S.C34H43N7O4S.3H2O/c1-5-7-23-46(24-8-6-2)43(51)40-25-31(4)48(44-40)41-22-15-34(27-39(41)42(50)47-28-33-12-10-9-11-32(33)26-35(47)29-49)45-54(52)38-20-18-37(19-21-38)53-36-16-13-30(3)14-17-36;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;1-5-7-15-39(16-8-6-2)34(44)30-17-24(3)41(36-30)31-14-13-27(37-46(45)32-21-38(4)23-35-32)19-29(31)33(43)40-20-26-12-10-9-11-25(26)18-28(40)22-42;;;/h9-22,25,27,35,45,49H,5-8,23-24,26,28-29H2,1-4H3;8-15,18,20-21,29,40,44H,4-7,16-17,19,22-23H2,1-3H3;9-14,17,19,21,23,28,37,42H,5-8,15-16,18,20,22H2,1-4H3;3*1H2/t35-,54?;29-,48?;28-,46?;;;/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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(1-methylimidazol-4-yl)sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(1-methylimidazol-4-yl)sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate has a molecular weight of 2142.11 g/mol, XLogP of 16.90, 41 rotatable bonds, 6 hydrogen bond donors, and 21 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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(1-methylimidazol-4-yl)sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate is sourced from PubChem (CID 161212675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).