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

C24H29ClFN3O2 — CID 160595387

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

2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,5R)-5-(fluoromethyl)pyrrolidin-3-yl]ethanone (PubChem CID 160595387) has the molecular formula C24H29ClFN3O2 and a molecular weight of 445.97 g/mol. Its IUPAC name is 2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,5R)-5-(fluoromethyl)pyrrolidin-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,5R)-5-(fluoromethyl)pyrrolidin-3-yl]ethanone
• PubChem CID: 160595387
• Molecular Formula: C24H29ClFN3O2
• Molecular Weight: 445.97 g/mol
• Exact Mass: 445.19
• IUPAC Name: 2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,5R)-5-(fluoromethyl)pyrrolidin-3-yl]ethanone
• SMILES: O=C(Cc1cc(-c2cccc(NCC3CCOCC3)c2)c(Cl)cn1)[C@H]1CN[C@@H](CF)C1
• InChI: InChI=1S/C24H29ClFN3O2/c25-23-15-29-20(11-24(30)18-9-21(12-26)28-14-18)10-22(23)17-2-1-3-19(8-17)27-13-16-4-6-31-7-5-16/h1-3,8,10,15-16,18,21,27-28H,4-7,9,11-14H2/t18-,21-/m1/s1
• InChIKey: RDOHTSUPHHPBRT-WIYYLYMNSA-N
• XLogP: 4.30
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.97
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,5R)-5-(fluoromethyl)pyrrolidin-3-yl]ethanone (CID 160595387) is 2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,5R)-5-(fluoromethyl)pyrrolidin-3-yl]ethanone.

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

The canonical SMILES for 2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,5R)-5-(fluoromethyl)pyrrolidin-3-yl]ethanone is O=C(Cc1cc(-c2cccc(NCC3CCOCC3)c2)c(Cl)cn1)[C@H]1CN[C@@H](CF)C1.

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

The InChIKey is RDOHTSUPHHPBRT-WIYYLYMNSA-N. The full InChI is InChI=1S/C24H29ClFN3O2/c25-23-15-29-20(11-24(30)18-9-21(12-26)28-14-18)10-22(23)17-2-1-3-19(8-17)27-13-16-4-6-31-7-5-16/h1-3,8,10,15-16,18,21,27-28H,4-7,9,11-14H2/t18-,21-/m1/s1.

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

2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,5R)-5-(fluoromethyl)pyrrolidin-3-yl]ethanone has a molecular weight of 445.97 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,5R)-5-(fluoromethyl)pyrrolidin-3-yl]ethanone is sourced from PubChem (CID 160595387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).