4-[4-cyano-3-[4-[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]phenyl]-2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide

C66H77F2N13O5S2 — CID 142349653

About 4-[4-cyano-3-[4-[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]phenyl]-2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide

4-[4-cyano-3-[4-[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]phenyl]-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 142349653) has the molecular formula C66H77F2N13O5S2 and a molecular weight of 1234.56 g/mol. Its IUPAC name is 4-[4-cyano-3-[4-[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]phenyl]-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: 4-[4-cyano-3-[4-[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]phenyl]-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: 142349653
• Molecular Formula: C66H77F2N13O5S2
• Molecular Weight: 1234.56 g/mol
• Exact Mass: 1233.56
• IUPAC Name: 4-[4-cyano-3-[4-[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]phenyl]-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: [H]N=[S@](C)(=O)c1c(F)cccc1N1CCN(C(=O)c2c(C)cc(C)c(NC3CCN(c4cc(-c5ccnc(N6CCN(C(=O)c7c(C)cc(C)c(NC8CCN(c9ccc(F)cc9C#N)CC8)c7C)[C@@H](C)C6)c5S(N)(=O)=O)ccc4C#N)CC3)c2C)[C@@H](C)C1
• InChI: InChI=1S/C66H77F2N13O5S2/c1-39-31-42(4)61(45(7)58(39)65(82)80-29-27-78(37-43(80)5)56-12-10-11-54(68)63(56)87(9,71)84)75-52-20-25-77(26-21-52)57-34-47(13-14-48(57)35-69)53-17-22-73-64(62(53)88(72,85)86)79-28-30-81(44(6)38-79)66(83)59-40(2)32-41(3)60(46(59)8)74-51-18-23-76(24-19-51)55-16-15-50(67)33-49(55)36-70/h10-17,22,31-34,43-44,51-52,71,74-75H,18-21,23-30,37-38H2,1-9H3,(H2,72,85,86)/t43-,44-,87+/m0/s1
• InChIKey: SXGWEFKBSCHWOQ-QDEWNHJVSA-N
• XLogP: 10.17
• TPSA: 239.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1234.56
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-3-[4-[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]phenyl]-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 4-[4-cyano-3-[4-[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]phenyl]-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 142349653) is 4-[4-cyano-3-[4-[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]phenyl]-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 4-[4-cyano-3-[4-[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]phenyl]-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 4-[4-cyano-3-[4-[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]phenyl]-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 [H]N=[S@](C)(=O)c1c(F)cccc1N1CCN(C(=O)c2c(C)cc(C)c(NC3CCN(c4cc(-c5ccnc(N6CCN(C(=O)c7c(C)cc(C)c(NC8CCN(c9ccc(F)cc9C#N)CC8)c7C)[C@@H](C)C6)c5S(N)(=O)=O)ccc4C#N)CC3)c2C)[C@@H](C)C1.

What is the InChIKey of 4-[4-cyano-3-[4-[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]phenyl]-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 SXGWEFKBSCHWOQ-QDEWNHJVSA-N. The full InChI is InChI=1S/C66H77F2N13O5S2/c1-39-31-42(4)61(45(7)58(39)65(82)80-29-27-78(37-43(80)5)56-12-10-11-54(68)63(56)87(9,71)84)75-52-20-25-77(26-21-52)57-34-47(13-14-48(57)35-69)53-17-22-73-64(62(53)88(72,85)86)79-28-30-81(44(6)38-79)66(83)59-40(2)32-41(3)60(46(59)8)74-51-18-23-76(24-19-51)55-16-15-50(67)33-49(55)36-70/h10-17,22,31-34,43-44,51-52,71,74-75H,18-21,23-30,37-38H2,1-9H3,(H2,72,85,86)/t43-,44-,87+/m0/s1.

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

4-[4-cyano-3-[4-[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]phenyl]-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 1234.56 g/mol, XLogP of 10.17, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-cyano-3-[4-[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]phenyl]-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 142349653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).