N-butan-2-yl-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C26H36F3N5O5S — CID 146062723

IUPACN-butan-2-yl-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCC(C)NC(=O)c1cc(NS(=O)(=O)c2ccc(CC(C)C)cc2)cnc1N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H35N5O3S.C2HF3O2/c1-5-18(4)27-24(30)22-15-20(16-26-23(22)29-12-10-25-11-13-29)28-33(31,32)21-8-6-19(7-9-21)14-17(2)3;3-2(4,5)1(6)7/h6-9,15-18,25,28H,5,10-14H2,1-4H3,(H,27,30);(H,6,7)
InChIKeyPICNUSJLHMHZLT-UHFFFAOYSA-N
MW587.67 g/mol
LogP3.65
Rot. Bonds9

About N-butan-2-yl-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid

N-butan-2-yl-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 146062723) has the molecular formula C26H36F3N5O5S and a molecular weight of 587.67 g/mol. Its IUPAC name is N-butan-2-yl-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-butan-2-yl-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID146062723
Molecular FormulaC26H36F3N5O5S
Molecular Weight587.67 g/mol
Exact Mass587.24
IUPAC NameN-butan-2-yl-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCC(C)NC(=O)c1cc(NS(=O)(=O)c2ccc(CC(C)C)cc2)cnc1N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H35N5O3S.C2HF3O2/c1-5-18(4)27-24(30)22-15-20(16-26-23(22)29-12-10-25-11-13-29)28-33(31,32)21-8-6-19(7-9-21)14-17(2)3;3-2(4,5)1(6)7/h6-9,15-18,25,28H,5,10-14H2,1-4H3,(H,27,30);(H,6,7)
InChIKeyPICNUSJLHMHZLT-UHFFFAOYSA-N
XLogP3.65
TPSA140.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.67
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

N-[(2R)-butan-2-yl]-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide
CID 95086227
N-butan-2-yl-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide
CID 53108341
N-butan-2-yl-5-[(4-chlorophenyl)sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide
CID 53010553
N-butan-2-yl-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylbenzamide
CID 46379635
N-butan-2-yl-5-[(4-ethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146062526
N-[5-(4-methylpiperidine-1-carbonyl)-6-piperazin-1-yl-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146062705
2-(azepan-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054535
N-butan-2-yl-5-[(3-chloro-4-fluorophenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 163337370
2-(azocan-1-yl)-5-[(4-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054691
N-(2-methoxyethyl)-5-[(4-methylphenyl)sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide
CID 53108262
N-[(2S)-butan-2-yl]-5-[(4-tert-butylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide
CID 92880534
5-[(4-acetylphenyl)sulfonylamino]-2-(azepan-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 154578406

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-butan-2-yl-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 146062723) is N-butan-2-yl-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-butan-2-yl-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-butan-2-yl-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid is CCC(C)NC(=O)c1cc(NS(=O)(=O)c2ccc(CC(C)C)cc2)cnc1N1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-butan-2-yl-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PICNUSJLHMHZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O3S.C2HF3O2/c1-5-18(4)27-24(30)22-15-20(16-26-23(22)29-12-10-25-11-13-29)28-33(31,32)21-8-6-19(7-9-21)14-17(2)3;3-2(4,5)1(6)7/h6-9,15-18,25,28H,5,10-14H2,1-4H3,(H,27,30);(H,6,7).
What are the key properties of N-butan-2-yl-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
N-butan-2-yl-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 587.67 g/mol, XLogP of 3.65, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146062723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).