2-[5-chloro-4-[6-[(5,5-dimethyl-1,4-dioxan-2-yl)methylamino]-5-fluoro-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone

C24H30ClFN4O3 — CID 58284529

About 2-[5-chloro-4-[6-[(5,5-dimethyl-1,4-dioxan-2-yl)methylamino]-5-fluoro-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone

2-[5-chloro-4-[6-[(5,5-dimethyl-1,4-dioxan-2-yl)methylamino]-5-fluoro-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone (PubChem CID 58284529) has the molecular formula C24H30ClFN4O3 and a molecular weight of 476.98 g/mol. Its IUPAC name is 2-[5-chloro-4-[6-[(5,5-dimethyl-1,4-dioxan-2-yl)methylamino]-5-fluoro-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[5-chloro-4-[6-[(5,5-dimethyl-1,4-dioxan-2-yl)methylamino]-5-fluoro-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
• PubChem CID: 58284529
• Molecular Formula: C24H30ClFN4O3
• Molecular Weight: 476.98 g/mol
• Exact Mass: 476.20
• IUPAC Name: 2-[5-chloro-4-[6-[(5,5-dimethyl-1,4-dioxan-2-yl)methylamino]-5-fluoro-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
• SMILES: CC1(C)COC(CNc2nc(-c3cc(CC(=O)[C@@H]4CCCNC4)ncc3Cl)ccc2F)CO1
• InChI: InChI=1S/C24H30ClFN4O3/c1-24(2)14-32-17(13-33-24)11-29-23-20(26)5-6-21(30-23)18-8-16(28-12-19(18)25)9-22(31)15-4-3-7-27-10-15/h5-6,8,12,15,17,27H,3-4,7,9-11,13-14H2,1-2H3,(H,29,30)/t15-,17?/m1/s1
• InChIKey: JRPWGBLUGVNYIE-LDCVWXEPSA-N
• XLogP: 3.65
• TPSA: 85.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.98
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-4-[6-[(5,5-dimethyl-1,4-dioxan-2-yl)methylamino]-5-fluoro-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone?

The IUPAC name of 2-[5-chloro-4-[6-[(5,5-dimethyl-1,4-dioxan-2-yl)methylamino]-5-fluoro-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone (CID 58284529) is 2-[5-chloro-4-[6-[(5,5-dimethyl-1,4-dioxan-2-yl)methylamino]-5-fluoro-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone.

What is the SMILES notation for 2-[5-chloro-4-[6-[(5,5-dimethyl-1,4-dioxan-2-yl)methylamino]-5-fluoro-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone?

The canonical SMILES for 2-[5-chloro-4-[6-[(5,5-dimethyl-1,4-dioxan-2-yl)methylamino]-5-fluoro-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone is CC1(C)COC(CNc2nc(-c3cc(CC(=O)[C@@H]4CCCNC4)ncc3Cl)ccc2F)CO1.

What is the InChIKey of 2-[5-chloro-4-[6-[(5,5-dimethyl-1,4-dioxan-2-yl)methylamino]-5-fluoro-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone?

The InChIKey is JRPWGBLUGVNYIE-LDCVWXEPSA-N. The full InChI is InChI=1S/C24H30ClFN4O3/c1-24(2)14-32-17(13-33-24)11-29-23-20(26)5-6-21(30-23)18-8-16(28-12-19(18)25)9-22(31)15-4-3-7-27-10-15/h5-6,8,12,15,17,27H,3-4,7,9-11,13-14H2,1-2H3,(H,29,30)/t15-,17?/m1/s1.

What are the key properties of 2-[5-chloro-4-[6-[(5,5-dimethyl-1,4-dioxan-2-yl)methylamino]-5-fluoro-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone?

2-[5-chloro-4-[6-[(5,5-dimethyl-1,4-dioxan-2-yl)methylamino]-5-fluoro-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone has a molecular weight of 476.98 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-4-[6-[(5,5-dimethyl-1,4-dioxan-2-yl)methylamino]-5-fluoro-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone is sourced from PubChem (CID 58284529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).