[4-[6-amino-5-[(4-fluoro-3-methylphenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

C29H33FN4O2 — CID 58885923

About [4-[6-amino-5-[(4-fluoro-3-methylphenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

[4-[6-amino-5-[(4-fluoro-3-methylphenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 58885923) has the molecular formula C29H33FN4O2 and a molecular weight of 488.61 g/mol. Its IUPAC name is [4-[6-amino-5-[(4-fluoro-3-methylphenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[6-amino-5-[(4-fluoro-3-methylphenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
• PubChem CID: 58885923
• Molecular Formula: C29H33FN4O2
• Molecular Weight: 488.61 g/mol
• Exact Mass: 488.26
• IUPAC Name: [4-[6-amino-5-[(4-fluoro-3-methylphenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
• SMILES: Cc1cc(COc2cc(-c3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)cnc2N)ccc1F
• InChI: InChI=1S/C29H33FN4O2/c1-20-16-21(4-9-26(20)30)19-36-27-17-24(18-32-28(27)31)22-5-7-23(8-6-22)29(35)34-14-10-25(11-15-34)33-12-2-3-13-33/h4-9,16-18,25H,2-3,10-15,19H2,1H3,(H2,31,32)
• InChIKey: UOJKTXGFYMSEJJ-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 71.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.61
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-5-[(4-fluoro-3-methylphenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?

The IUPAC name of [4-[6-amino-5-[(4-fluoro-3-methylphenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 58885923) is [4-[6-amino-5-[(4-fluoro-3-methylphenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

What is the SMILES notation for [4-[6-amino-5-[(4-fluoro-3-methylphenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?

The canonical SMILES for [4-[6-amino-5-[(4-fluoro-3-methylphenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is Cc1cc(COc2cc(-c3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)cnc2N)ccc1F.

What is the InChIKey of [4-[6-amino-5-[(4-fluoro-3-methylphenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?

The InChIKey is UOJKTXGFYMSEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O2/c1-20-16-21(4-9-26(20)30)19-36-27-17-24(18-32-28(27)31)22-5-7-23(8-6-22)29(35)34-14-10-25(11-15-34)33-12-2-3-13-33/h4-9,16-18,25H,2-3,10-15,19H2,1H3,(H2,31,32).

What are the key properties of [4-[6-amino-5-[(4-fluoro-3-methylphenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?

[4-[6-amino-5-[(4-fluoro-3-methylphenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 488.61 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-amino-5-[(4-fluoro-3-methylphenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 58885923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).