2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide

C32H38FN7O3S — CID 134493366

About 2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide

2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide (PubChem CID 134493366) has the molecular formula C32H38FN7O3S and a molecular weight of 619.77 g/mol. Its IUPAC name is 2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide
• PubChem CID: 134493366
• Molecular Formula: C32H38FN7O3S
• Molecular Weight: 619.77 g/mol
• Exact Mass: 619.27
• IUPAC Name: 2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide
• SMILES: Cc1cc(C)c(C(=O)N2CCN(c3ncccc3S(N)(=O)=O)C[C@@H]2C)c(C)c1NC1CCN(c2ccc(F)cc2C#N)CC1
• InChI: InChI=1S/C32H38FN7O3S/c1-20-16-21(2)30(37-26-9-12-38(13-10-26)27-8-7-25(33)17-24(27)18-34)23(4)29(20)32(41)40-15-14-39(19-22(40)3)31-28(44(35,42)43)6-5-11-36-31/h5-8,11,16-17,22,26,37H,9-10,12-15,19H2,1-4H3,(H2,35,42,43)/t22-/m0/s1
• InChIKey: HAIQZWYTYWWLKC-QFIPXVFZSA-N
• XLogP: 4.10
• TPSA: 135.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.77
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide (CID 134493366) is 2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide.

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

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

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

The InChIKey is HAIQZWYTYWWLKC-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H38FN7O3S/c1-20-16-21(2)30(37-26-9-12-38(13-10-26)27-8-7-25(33)17-24(27)18-34)23(4)29(20)32(41)40-15-14-39(19-22(40)3)31-28(44(35,42)43)6-5-11-36-31/h5-8,11,16-17,22,26,37H,9-10,12-15,19H2,1-4H3,(H2,35,42,43)/t22-/m0/s1.

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

2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide has a molecular weight of 619.77 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 134493366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).