N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(1H-indol-5-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide

C38H41ClN6O5S — CID 71062149

IUPACN,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(1H-indol-5-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4[nH]ccc4c3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIInChI=1S/C38H41ClN6O5S/c1-4-6-19-43(20-7-5-2)38(48)35-34(39)25(3)45(41-35)33-15-12-28(23-31(33)37(47)44-21-17-26-10-8-9-11-29(26)24-44)36(46)42-51(49,50)30-13-14-32-27(22-30)16-18-40-32/h8-16,18,22-23,40H,4-7,17,19-21,24H2,1-3H3,(H,42,46)
InChIKeyNXCPJQAMTHDHFO-UHFFFAOYSA-N
MW729.30 g/mol
LogP6.68
Rot. Bonds12

About N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(1H-indol-5-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(1H-indol-5-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 71062149) has the molecular formula C38H41ClN6O5S and a molecular weight of 729.30 g/mol. Its IUPAC name is N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(1H-indol-5-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(1H-indol-5-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID71062149
Molecular FormulaC38H41ClN6O5S
Molecular Weight729.30 g/mol
Exact Mass728.25
IUPAC NameN,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(1H-indol-5-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4[nH]ccc4c3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIInChI=1S/C38H41ClN6O5S/c1-4-6-19-43(20-7-5-2)38(48)35-34(39)25(3)45(41-35)33-15-12-28(23-31(33)37(47)44-21-17-26-10-8-9-11-29(26)24-44)36(46)42-51(49,50)30-13-14-32-27(22-30)16-18-40-32/h8-16,18,22-23,40H,4-7,17,19-21,24H2,1-3H3,(H,42,46)
InChIKeyNXCPJQAMTHDHFO-UHFFFAOYSA-N
XLogP6.68
TPSA137.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.30
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-dibutyl-4-chloro-1-[4-[(7-cyanonaphthalen-2-yl)sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 71062406
N,N-dibutyl-4-chloro-1-[4-[[1-[(6-chloro-2-pyridinyl)methyl]-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 89239871
N,N-dibutyl-4-chloro-1-[4-[[1-(cyclohexylmethyl)-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 71062347
N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[[7-(2-morpholin-4-ylethoxy)naphthalen-2-yl]sulfonylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 70692161
N,N-dibutyl-4-chloro-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 71062622
methyl 2-[2-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-5-(naphthalen-2-ylsulfonylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78005462
N,N-dibutyl-4-chloro-5-methyl-1-[4-(naphthalen-2-ylsulfonylcarbamoyl)-2-[(3S)-3-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrazole-3-carboxamide
CID 70694218
N-butyl-4-chloro-N-[3-(3-chlorophenyl)phenyl]-1-[4-[(5,8-dichloronaphthalen-2-yl)sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 89261475
N,N-dibutyl-4-chloro-1-[2-[3-[2-methoxyethyl(methyl)amino]-1,5-dihydro-2,4-benzodiazepine-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 71062300
4-chloro-N-[(3,4-dichlorophenyl)methyl]-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-N,5-dimethylpyrazole-3-carboxamide
CID 71062341
1-[4-[(7-bromo-2,3-dihydro-1H-indol-5-yl)sulfonyl-ethylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide
CID 123770793
2-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-5-(2,3-dihydro-1H-indol-5-ylsulfonylcarbamoyl)benzoic acid
CID 71086309

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(1H-indol-5-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(1H-indol-5-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide (CID 71062149) is N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(1H-indol-5-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(1H-indol-5-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(1H-indol-5-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4[nH]ccc4c3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl.
What is the InChIKey of N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(1H-indol-5-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is NXCPJQAMTHDHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41ClN6O5S/c1-4-6-19-43(20-7-5-2)38(48)35-34(39)25(3)45(41-35)33-15-12-28(23-31(33)37(47)44-21-17-26-10-8-9-11-29(26)24-44)36(46)42-51(49,50)30-13-14-32-27(22-30)16-18-40-32/h8-16,18,22-23,40H,4-7,17,19-21,24H2,1-3H3,(H,42,46).
What are the key properties of N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(1H-indol-5-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(1H-indol-5-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 729.30 g/mol, XLogP of 6.68, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(1H-indol-5-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71062149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).