2-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-[(3S)-1-methylsulfonylpiperidin-3-yl]ethanone

C24H30Cl2N4O4S — CID 58284751

About 2-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-[(3S)-1-methylsulfonylpiperidin-3-yl]ethanone

2-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-[(3S)-1-methylsulfonylpiperidin-3-yl]ethanone (PubChem CID 58284751) has the molecular formula C24H30Cl2N4O4S and a molecular weight of 541.50 g/mol. Its IUPAC name is 2-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-[(3S)-1-methylsulfonylpiperidin-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-[(3S)-1-methylsulfonylpiperidin-3-yl]ethanone
• PubChem CID: 58284751
• Molecular Formula: C24H30Cl2N4O4S
• Molecular Weight: 541.50 g/mol
• Exact Mass: 540.14
• IUPAC Name: 2-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-[(3S)-1-methylsulfonylpiperidin-3-yl]ethanone
• SMILES: CS(=O)(=O)N1CCC[C@H](C(=O)Cc2cc(-c3nc(NCC4CCOCC4)ccc3Cl)c(Cl)cn2)C1
• InChI: InChI=1S/C24H30Cl2N4O4S/c1-35(32,33)30-8-2-3-17(15-30)22(31)12-18-11-19(21(26)14-27-18)24-20(25)4-5-23(29-24)28-13-16-6-9-34-10-7-16/h4-5,11,14,16-17H,2-3,6-10,12-13,15H2,1H3,(H,28,29)/t17-/m0/s1
• InChIKey: UYADJEZVXDEJHK-KRWDZBQOSA-N
• XLogP: 4.07
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.50
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-[(3S)-1-methylsulfonylpiperidin-3-yl]ethanone?

The IUPAC name of 2-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-[(3S)-1-methylsulfonylpiperidin-3-yl]ethanone (CID 58284751) is 2-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-[(3S)-1-methylsulfonylpiperidin-3-yl]ethanone.

What is the SMILES notation for 2-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-[(3S)-1-methylsulfonylpiperidin-3-yl]ethanone?

The canonical SMILES for 2-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-[(3S)-1-methylsulfonylpiperidin-3-yl]ethanone is CS(=O)(=O)N1CCC[C@H](C(=O)Cc2cc(-c3nc(NCC4CCOCC4)ccc3Cl)c(Cl)cn2)C1.

What is the InChIKey of 2-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-[(3S)-1-methylsulfonylpiperidin-3-yl]ethanone?

The InChIKey is UYADJEZVXDEJHK-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H30Cl2N4O4S/c1-35(32,33)30-8-2-3-17(15-30)22(31)12-18-11-19(21(26)14-27-18)24-20(25)4-5-23(29-24)28-13-16-6-9-34-10-7-16/h4-5,11,14,16-17H,2-3,6-10,12-13,15H2,1H3,(H,28,29)/t17-/m0/s1.

What are the key properties of 2-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-[(3S)-1-methylsulfonylpiperidin-3-yl]ethanone?

2-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-[(3S)-1-methylsulfonylpiperidin-3-yl]ethanone has a molecular weight of 541.50 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-[(3S)-1-methylsulfonylpiperidin-3-yl]ethanone is sourced from PubChem (CID 58284751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).