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

C₃₁H₃₆FN₇O₃S — CID 155322629

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 Name: 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4,6-trimethylpyridine-3-carbonyl]piperazin-1-yl]-6-fluorobenzenesulfonamide
• PubChem CID: 155322629
• Molecular Formula: C₃₁H₃₆FN₇O₃S
• Molecular Weight: 605.74 g/mol
• Exact Mass: 605.26
• IUPAC Name: 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4,6-trimethylpyridine-3-carbonyl]piperazin-1-yl]-6-fluorobenzenesulfonamide
• SMILES: Cc1nc(C)c(C(=O)N2CCN(c3cccc(F)c3S(N)(=O)=O)CC2)c(C)c1NC1CCN(c2ccccc2C#N)CC1
• InChI: 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)
• InChIKey: NGBRXALIWABJDD-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 135.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.74
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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).

Sources

• PubChem CID 155322629 — identifiers, structure, computed properties (public domain)

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