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;N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)phenyl]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-(naphthalen-1-ylsulfinylamino)phenyl]-5-methylpyrazole-3-carboxamide;trihydrate

C124H144ClFN16O17S4 — CID 158772976

IUPACN,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;N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)phenyl]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-(naphthalen-1-ylsulfinylamino)phenyl]-5-methylpyrazole-3-carboxamide;trihydrate
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3ccc(CNC(=O)c4ccc(Cl)cc4)s3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3ccc(Oc4ccc(F)cc4)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3cccc4ccccc34)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.O.O.O
InChIInChI=1S/C42H47ClN6O5S2.C42H46FN5O5S.C40H45N5O4S.3H2O/c1-4-6-20-47(21-7-5-2)42(53)37-22-28(3)49(45-37)38-18-16-33(24-36(38)41(52)48-26-31-11-9-8-10-30(31)23-34(48)27-50)46-56(54)39-19-17-35(55-39)25-44-40(51)29-12-14-32(43)15-13-29;1-4-6-22-46(23-7-5-2)42(51)39-24-29(3)48(44-39)40-21-14-33(26-38(40)41(50)47-27-31-11-9-8-10-30(31)25-34(47)28-49)45-54(52)37-19-17-36(18-20-37)53-35-15-12-32(43)13-16-35;1-4-6-21-43(22-7-5-2)40(48)36-23-28(3)45(41-36)37-20-19-32(42-50(49)38-18-12-16-29-13-10-11-17-34(29)38)25-35(37)39(47)44-26-31-15-9-8-14-30(31)24-33(44)27-46;;;/h8-19,22,24,34,46,50H,4-7,20-21,23,25-27H2,1-3H3,(H,44,51);8-21,24,26,34,45,49H,4-7,22-23,25,27-28H2,1-3H3;8-20,23,25,33,42,46H,4-7,21-22,24,26-27H2,1-3H3;3*1H2/t34-,56?;34-,54?;33-,50?;;;/m000.../s1
InChIKeyPRCYMWVVOWBRGP-LCXPJABXSA-N
MW2313.33 g/mol
LogP20.01
Rot. Bonds44

About 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;N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)phenyl]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-(naphthalen-1-ylsulfinylamino)phenyl]-5-methylpyrazole-3-carboxamide;trihydrate

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;N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)phenyl]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-(naphthalen-1-ylsulfinylamino)phenyl]-5-methylpyrazole-3-carboxamide;trihydrate (PubChem CID 158772976) has the molecular formula C124H144ClFN16O17S4 and a molecular weight of 2313.33 g/mol. Its IUPAC name is 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;N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)phenyl]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-(naphthalen-1-ylsulfinylamino)phenyl]-5-methylpyrazole-3-carboxamide;trihydrate.

Molecular Properties

Compound NameN,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;N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)phenyl]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-(naphthalen-1-ylsulfinylamino)phenyl]-5-methylpyrazole-3-carboxamide;trihydrate
PubChem CID158772976
Molecular FormulaC124H144ClFN16O17S4
Molecular Weight2313.33 g/mol
Exact Mass2310.95
IUPAC NameN,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;N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)phenyl]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-(naphthalen-1-ylsulfinylamino)phenyl]-5-methylpyrazole-3-carboxamide;trihydrate
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3ccc(CNC(=O)c4ccc(Cl)cc4)s3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3ccc(Oc4ccc(F)cc4)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3cccc4ccccc34)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.O.O.O
InChIInChI=1S/C42H47ClN6O5S2.C42H46FN5O5S.C40H45N5O4S.3H2O/c1-4-6-20-47(21-7-5-2)42(53)37-22-28(3)49(45-37)38-18-16-33(24-36(38)41(52)48-26-31-11-9-8-10-30(31)23-34(48)27-50)46-56(54)39-19-17-35(55-39)25-44-40(51)29-12-14-32(43)15-13-29;1-4-6-22-46(23-7-5-2)42(51)39-24-29(3)48(44-39)40-21-14-33(26-38(40)41(50)47-27-31-11-9-8-10-30(31)25-34(47)28-49)45-54(52)37-19-17-36(18-20-37)53-35-15-12-32(43)13-16-35;1-4-6-21-43(22-7-5-2)40(48)36-23-28(3)45(41-36)37-20-19-32(42-50(49)38-18-12-16-29-13-10-11-17-34(29)38)25-35(37)39(47)44-26-31-15-9-8-14-30(31)24-33(44)27-46;;;/h8-19,22,24,34,46,50H,4-7,20-21,23,25-27H2,1-3H3,(H,44,51);8-21,24,26,34,45,49H,4-7,22-23,25,27-28H2,1-3H3;8-20,23,25,33,42,46H,4-7,21-22,24,26-27H2,1-3H3;3*1H2/t34-,56?;34-,54?;33-,50?;;;/m000.../s1
InChIKeyPRCYMWVVOWBRGP-LCXPJABXSA-N
XLogP20.01
TPSA456.14 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds44
Heavy Atoms163
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002313.33
LogP ≤ 520.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Analyze 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;N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)phenyl]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-(naphthalen-1-ylsulfinylamino)phenyl]-5-methylpyrazole-3-carboxamide;trihydrate with MolForge

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Related Compounds

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
1-[4-(2,1,3-benzoxadiazol-4-ylsulfinylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)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-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate
CID 159664934
N,N-dibutyl-1-[4-[(3,4-dichlorophenyl)methylsulfinylamino]-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;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(1-methylpyrazol-3-yl)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate
CID 160084227
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;N,N-dibutyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylamino)-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-(naphthalen-1-ylsulfinylamino)phenyl]-5-methylpyrazole-3-carboxamide;trihydrate
CID 160107915
N,N-dibutyl-1-[4-[3-(4-chlorophenyl)sulfonylbutanoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[4-[(4-fluorophenyl)methyl]benzoyl]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-(phenoxymethyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
CID 160998272
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;N,N-dibutyl-1-[4-[[4-(4-chlorophenyl)phenyl]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-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate
CID 161269871
N,N-dibutyl-1-[4-[[4-(2-chlorophenoxy)phenyl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)phenyl]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-[[4-(2-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate
CID 161422194
N,N-dibutyl-1-[4-[(3-cyanophenyl)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-[[4-(4-methylphenoxy)phenyl]sulfinylamino]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 161590701
N,N-dibutyl-1-[4-[[4-(4-chlorophenyl)phenyl]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-[[4-(2-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;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;trihydrate
CID 162266762

Frequently Asked Questions

What is the IUPAC name of 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;N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)phenyl]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-(naphthalen-1-ylsulfinylamino)phenyl]-5-methylpyrazole-3-carboxamide;trihydrate?
The IUPAC name of 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;N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)phenyl]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-(naphthalen-1-ylsulfinylamino)phenyl]-5-methylpyrazole-3-carboxamide;trihydrate (CID 158772976) is 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;N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)phenyl]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-(naphthalen-1-ylsulfinylamino)phenyl]-5-methylpyrazole-3-carboxamide;trihydrate.
What is the SMILES notation for 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;N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)phenyl]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-(naphthalen-1-ylsulfinylamino)phenyl]-5-methylpyrazole-3-carboxamide;trihydrate?
The canonical SMILES for 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;N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)phenyl]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-(naphthalen-1-ylsulfinylamino)phenyl]-5-methylpyrazole-3-carboxamide;trihydrate is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3ccc(CNC(=O)c4ccc(Cl)cc4)s3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3ccc(Oc4ccc(F)cc4)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3cccc4ccccc34)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.O.O.O.
What is the InChIKey of 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;N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)phenyl]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-(naphthalen-1-ylsulfinylamino)phenyl]-5-methylpyrazole-3-carboxamide;trihydrate?
The InChIKey is PRCYMWVVOWBRGP-LCXPJABXSA-N. The full InChI is InChI=1S/C42H47ClN6O5S2.C42H46FN5O5S.C40H45N5O4S.3H2O/c1-4-6-20-47(21-7-5-2)42(53)37-22-28(3)49(45-37)38-18-16-33(24-36(38)41(52)48-26-31-11-9-8-10-30(31)23-34(48)27-50)46-56(54)39-19-17-35(55-39)25-44-40(51)29-12-14-32(43)15-13-29;1-4-6-22-46(23-7-5-2)42(51)39-24-29(3)48(44-39)40-21-14-33(26-38(40)41(50)47-27-31-11-9-8-10-30(31)25-34(47)28-49)45-54(52)37-19-17-36(18-20-37)53-35-15-12-32(43)13-16-35;1-4-6-21-43(22-7-5-2)40(48)36-23-28(3)45(41-36)37-20-19-32(42-50(49)38-18-12-16-29-13-10-11-17-34(29)38)25-35(37)39(47)44-26-31-15-9-8-14-30(31)24-33(44)27-46;;;/h8-19,22,24,34,46,50H,4-7,20-21,23,25-27H2,1-3H3,(H,44,51);8-21,24,26,34,45,49H,4-7,22-23,25,27-28H2,1-3H3;8-20,23,25,33,42,46H,4-7,21-22,24,26-27H2,1-3H3;3*1H2/t34-,56?;34-,54?;33-,50?;;;/m000.../s1.
What are the key properties of 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;N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)phenyl]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-(naphthalen-1-ylsulfinylamino)phenyl]-5-methylpyrazole-3-carboxamide;trihydrate?
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;N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)phenyl]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-(naphthalen-1-ylsulfinylamino)phenyl]-5-methylpyrazole-3-carboxamide;trihydrate has a molecular weight of 2313.33 g/mol, XLogP of 20.01, 44 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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;N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)phenyl]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-(naphthalen-1-ylsulfinylamino)phenyl]-5-methylpyrazole-3-carboxamide;trihydrate is sourced from PubChem (CID 158772976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).