N-cycloheptyl-5-[(2,5-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C27H36F3N5O5S — CID 146062665

IUPACN-cycloheptyl-5-[(2,5-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C)c(S(=O)(=O)Nc2cnc(N3CCNCC3)c(C(=O)NC3CCCCCC3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H35N5O3S.C2HF3O2/c1-18-9-10-19(2)23(15-18)34(32,33)29-21-16-22(24(27-17-21)30-13-11-26-12-14-30)25(31)28-20-7-5-3-4-6-8-20;3-2(4,5)1(6)7/h9-10,15-17,20,26,29H,3-8,11-14H2,1-2H3,(H,28,31);(H,6,7)
InChIKeyHUOMMMNTSIPODE-UHFFFAOYSA-N
MW599.68 g/mol
LogP3.99
Rot. Bonds6

About N-cycloheptyl-5-[(2,5-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid

N-cycloheptyl-5-[(2,5-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 146062665) has the molecular formula C27H36F3N5O5S and a molecular weight of 599.68 g/mol. Its IUPAC name is N-cycloheptyl-5-[(2,5-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-cycloheptyl-5-[(2,5-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID146062665
Molecular FormulaC27H36F3N5O5S
Molecular Weight599.68 g/mol
Exact Mass599.24
IUPAC NameN-cycloheptyl-5-[(2,5-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C)c(S(=O)(=O)Nc2cnc(N3CCNCC3)c(C(=O)NC3CCCCCC3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H35N5O3S.C2HF3O2/c1-18-9-10-19(2)23(15-18)34(32,33)29-21-16-22(24(27-17-21)30-13-11-26-12-14-30)25(31)28-20-7-5-3-4-6-8-20;3-2(4,5)1(6)7/h9-10,15-17,20,26,29H,3-8,11-14H2,1-2H3,(H,28,31);(H,6,7)
InChIKeyHUOMMMNTSIPODE-UHFFFAOYSA-N
XLogP3.99
TPSA140.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.68
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclohexyl-5-[(2,5-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide
CID 20972610
N-cycloheptyl-5-[(4-methylphenyl)sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide
CID 53108259
5-[(2,5-dimethylphenyl)sulfonylamino]-N-ethyl-2-piperazin-1-ylpyridine-3-carboxamide
CID 53108278
2-(azocan-1-yl)-5-[(2,4-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054705
N-cycloheptyl-5-(ethylsulfonylamino)-2-piperazin-1-ylpyridine-3-carboxamide
CID 53108244
N-cyclopentyl-5-[(4-methoxyphenyl)sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide
CID 53108226
N-cyclohexyl-5-[(3-methoxyphenyl)sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide
CID 53108396
2-(azocan-1-yl)-5-[(4-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054691
N-butan-2-yl-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 146062723
N-(2-methoxyethyl)-5-[(4-methylphenyl)sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide
CID 53108262
N-[5-(4-methylpiperidine-1-carbonyl)-6-piperazin-1-yl-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146062705
2-(azocan-1-yl)-5-[(2,5-difluorophenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054714

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-5-[(2,5-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-cycloheptyl-5-[(2,5-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 146062665) is N-cycloheptyl-5-[(2,5-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-cycloheptyl-5-[(2,5-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-cycloheptyl-5-[(2,5-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(C)c(S(=O)(=O)Nc2cnc(N3CCNCC3)c(C(=O)NC3CCCCCC3)c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-cycloheptyl-5-[(2,5-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HUOMMMNTSIPODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O3S.C2HF3O2/c1-18-9-10-19(2)23(15-18)34(32,33)29-21-16-22(24(27-17-21)30-13-11-26-12-14-30)25(31)28-20-7-5-3-4-6-8-20;3-2(4,5)1(6)7/h9-10,15-17,20,26,29H,3-8,11-14H2,1-2H3,(H,28,31);(H,6,7).
What are the key properties of N-cycloheptyl-5-[(2,5-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
N-cycloheptyl-5-[(2,5-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 599.68 g/mol, XLogP of 3.99, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-5-[(2,5-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146062665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).