2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfinamide

C31H36FN7O2S — CID 134507810

About 2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfinamide

2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfinamide (PubChem CID 134507810) has the molecular formula C31H36FN7O2S and a molecular weight of 589.74 g/mol. Its IUPAC name is 2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfinamide.

Molecular Properties

• Compound Name: 2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfinamide
• PubChem CID: 134507810
• Molecular Formula: C31H36FN7O2S
• Molecular Weight: 589.74 g/mol
• Exact Mass: 589.26
• IUPAC Name: 2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfinamide
• SMILES: Cc1cc(C)c(C(=O)N2CCN(c3ncccc3S(N)=O)CC2)c(C)c1NC1CCN(c2ccc(F)cc2C#N)CC1
• InChI: InChI=1S/C31H36FN7O2S/c1-20-17-21(2)29(36-25-8-11-37(12-9-25)26-7-6-24(32)18-23(26)19-33)22(3)28(20)31(40)39-15-13-38(14-16-39)30-27(42(34)41)5-4-10-35-30/h4-7,10,17-18,25,36H,8-9,11-16,34H2,1-3H3
• InChIKey: WIDQCJPABZHDJN-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 118.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.74
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfinamide?

The IUPAC name of 2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfinamide (CID 134507810) is 2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfinamide.

What is the SMILES notation for 2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfinamide?

The canonical SMILES for 2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfinamide is Cc1cc(C)c(C(=O)N2CCN(c3ncccc3S(N)=O)CC2)c(C)c1NC1CCN(c2ccc(F)cc2C#N)CC1.

What is the InChIKey of 2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfinamide?

The InChIKey is WIDQCJPABZHDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN7O2S/c1-20-17-21(2)29(36-25-8-11-37(12-9-25)26-7-6-24(32)18-23(26)19-33)22(3)28(20)31(40)39-15-13-38(14-16-39)30-27(42(34)41)5-4-10-35-30/h4-7,10,17-18,25,36H,8-9,11-16,34H2,1-3H3.

What are the key properties of 2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfinamide?

2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfinamide has a molecular weight of 589.74 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfinamide is sourced from PubChem (CID 134507810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).