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

C23H28ClFN4O2 — CID 58284809

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

2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-[(3S,5S)-5-(fluoromethyl)pyrrolidin-3-yl]ethanone (PubChem CID 58284809) has the molecular formula C23H28ClFN4O2 and a molecular weight of 446.95 g/mol. Its IUPAC name is 2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-[(3S,5S)-5-(fluoromethyl)pyrrolidin-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-[(3S,5S)-5-(fluoromethyl)pyrrolidin-3-yl]ethanone
• PubChem CID: 58284809
• Molecular Formula: C23H28ClFN4O2
• Molecular Weight: 446.95 g/mol
• Exact Mass: 446.19
• IUPAC Name: 2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-[(3S,5S)-5-(fluoromethyl)pyrrolidin-3-yl]ethanone
• SMILES: O=C(Cc1cc(-c2cccc(NCC3CCOCC3)n2)c(Cl)cn1)[C@@H]1CN[C@H](CF)C1
• InChI: InChI=1S/C23H28ClFN4O2/c24-20-14-27-17(10-22(30)16-8-18(11-25)26-13-16)9-19(20)21-2-1-3-23(29-21)28-12-15-4-6-31-7-5-15/h1-3,9,14-16,18,26H,4-8,10-13H2,(H,28,29)/t16-,18-/m0/s1
• InChIKey: LOHBRMRVKFBJLU-WMZOPIPTSA-N
• XLogP: 3.69
• TPSA: 76.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.95
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-[(3S,5S)-5-(fluoromethyl)pyrrolidin-3-yl]ethanone (CID 58284809) is 2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-[(3S,5S)-5-(fluoromethyl)pyrrolidin-3-yl]ethanone.

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

The canonical SMILES for 2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-[(3S,5S)-5-(fluoromethyl)pyrrolidin-3-yl]ethanone is O=C(Cc1cc(-c2cccc(NCC3CCOCC3)n2)c(Cl)cn1)[C@@H]1CN[C@H](CF)C1.

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

The InChIKey is LOHBRMRVKFBJLU-WMZOPIPTSA-N. The full InChI is InChI=1S/C23H28ClFN4O2/c24-20-14-27-17(10-22(30)16-8-18(11-25)26-13-16)9-19(20)21-2-1-3-23(29-21)28-12-15-4-6-31-7-5-15/h1-3,9,14-16,18,26H,4-8,10-13H2,(H,28,29)/t16-,18-/m0/s1.

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

2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-[(3S,5S)-5-(fluoromethyl)pyrrolidin-3-yl]ethanone has a molecular weight of 446.95 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-[(3S,5S)-5-(fluoromethyl)pyrrolidin-3-yl]ethanone is sourced from PubChem (CID 58284809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).