2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4,6-trimethylpyridine-3-carbonyl]piperazin-1-yl]-6-fluorobenzenesulfonamide

C31H36FN7O3S — CID 155322629

IUPAC2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4,6-trimethylpyridine-3-carbonyl]piperazin-1-yl]-6-fluorobenzenesulfonamide
SMILESCc1nc(C)c(C(=O)N2CCN(c3cccc(F)c3S(N)(=O)=O)CC2)c(C)c1NC1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C31H36FN7O3S/c1-20-28(31(40)39-17-15-38(16-18-39)27-10-6-8-25(32)30(27)43(34,41)42)21(2)35-22(3)29(20)36-24-11-13-37(14-12-24)26-9-5-4-7-23(26)19-33/h4-10,24,36H,11-18H2,1-3H3,(H2,34,41,42)
InChIKeyNGBRXALIWABJDD-UHFFFAOYSA-N
MW605.74 g/mol
LogP3.71
Rot. Bonds6

About 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4,6-trimethylpyridine-3-carbonyl]piperazin-1-yl]-6-fluorobenzenesulfonamide

2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4,6-trimethylpyridine-3-carbonyl]piperazin-1-yl]-6-fluorobenzenesulfonamide (PubChem CID 155322629) has the molecular formula C31H36FN7O3S and a molecular weight of 605.74 g/mol. Its IUPAC name is 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4,6-trimethylpyridine-3-carbonyl]piperazin-1-yl]-6-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4,6-trimethylpyridine-3-carbonyl]piperazin-1-yl]-6-fluorobenzenesulfonamide
PubChem CID155322629
Molecular FormulaC31H36FN7O3S
Molecular Weight605.74 g/mol
Exact Mass605.26
IUPAC Name2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4,6-trimethylpyridine-3-carbonyl]piperazin-1-yl]-6-fluorobenzenesulfonamide
SMILESCc1nc(C)c(C(=O)N2CCN(c3cccc(F)c3S(N)(=O)=O)CC2)c(C)c1NC1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C31H36FN7O3S/c1-20-28(31(40)39-17-15-38(16-18-39)27-10-6-8-25(32)30(27)43(34,41)42)21(2)35-22(3)29(20)36-24-11-13-37(14-12-24)26-9-5-4-7-23(26)19-33/h4-10,24,36H,11-18H2,1-3H3,(H2,34,41,42)
InChIKeyNGBRXALIWABJDD-UHFFFAOYSA-N
XLogP3.71
TPSA135.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.74
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4,6-trimethylpyridine-3-carbonyl]piperazin-1-yl]-6-fluorobenzenesulfonamide with MolForge

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Related Compounds

2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]-6-fluorobenzenesulfonamide
CID 134493178
tert-butyl 5-[[1-(2-cyano-6-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylpyridine-3-carboxylate
CID 139491867
2-[4-[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile
CID 134493344
2-[4-[5-[[1-(2-cyano-4,6-difluorophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-6-fluorobenzenesulfonamide
CID 134493172
2-[4-[5-[4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;molecular hydrogen
CID 142349768
tert-butyl N-[[2-[(3S)-4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]-6-fluorophenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 134507658
2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide
CID 134507521
2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoyl]piperazin-1-yl]benzenesulfonamide
CID 134493166
2-[4-[5-[[1-[(3Z,5E)-5-cyano-3-fluorohepta-3,5-dien-1-yn-4-yl]piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-6-fluorobenzenesulfonamide
CID 155322685
2-[4-[3-[(3S)-4-(3,4-difluorophenyl)-3-(hydroxymethyl)-5-oxopiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile
CID 134499871
2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide
CID 155322647
2-[4-(2-hydroxy-6-methoxybenzoyl)piperazin-1-yl]benzonitrile
CID 126828908

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4,6-trimethylpyridine-3-carbonyl]piperazin-1-yl]-6-fluorobenzenesulfonamide?
The IUPAC name of 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4,6-trimethylpyridine-3-carbonyl]piperazin-1-yl]-6-fluorobenzenesulfonamide (CID 155322629) is 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4,6-trimethylpyridine-3-carbonyl]piperazin-1-yl]-6-fluorobenzenesulfonamide.
What is the SMILES notation for 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4,6-trimethylpyridine-3-carbonyl]piperazin-1-yl]-6-fluorobenzenesulfonamide?
The canonical SMILES for 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4,6-trimethylpyridine-3-carbonyl]piperazin-1-yl]-6-fluorobenzenesulfonamide is Cc1nc(C)c(C(=O)N2CCN(c3cccc(F)c3S(N)(=O)=O)CC2)c(C)c1NC1CCN(c2ccccc2C#N)CC1.
What is the InChIKey of 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4,6-trimethylpyridine-3-carbonyl]piperazin-1-yl]-6-fluorobenzenesulfonamide?
The InChIKey is NGBRXALIWABJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN7O3S/c1-20-28(31(40)39-17-15-38(16-18-39)27-10-6-8-25(32)30(27)43(34,41)42)21(2)35-22(3)29(20)36-24-11-13-37(14-12-24)26-9-5-4-7-23(26)19-33/h4-10,24,36H,11-18H2,1-3H3,(H2,34,41,42).
What are the key properties of 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4,6-trimethylpyridine-3-carbonyl]piperazin-1-yl]-6-fluorobenzenesulfonamide?
2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4,6-trimethylpyridine-3-carbonyl]piperazin-1-yl]-6-fluorobenzenesulfonamide has a molecular weight of 605.74 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4,6-trimethylpyridine-3-carbonyl]piperazin-1-yl]-6-fluorobenzenesulfonamide is sourced from PubChem (CID 155322629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).