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

C29H30F4N4O2 — CID 58886121

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

[4-[6-amino-5-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 58886121) has the molecular formula C29H30F4N4O2 and a molecular weight of 542.58 g/mol. Its IUPAC name is [4-[6-amino-5-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[6-amino-5-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
• PubChem CID: 58886121
• Molecular Formula: C29H30F4N4O2
• Molecular Weight: 542.58 g/mol
• Exact Mass: 542.23
• IUPAC Name: [4-[6-amino-5-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
• SMILES: Nc1ncc(-c2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)cc1OCc1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C29H30F4N4O2/c30-24-14-19(13-23(16-24)29(31,32)33)18-39-26-15-22(17-35-27(26)34)20-3-5-21(6-4-20)28(38)37-11-7-25(8-12-37)36-9-1-2-10-36/h3-6,13-17,25H,1-2,7-12,18H2,(H2,34,35)
• InChIKey: NZRFNUSUSDAPGC-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 71.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.58
LogP ≤ 5	5.77
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-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?

The IUPAC name of [4-[6-amino-5-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 58886121) is [4-[6-amino-5-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

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

The canonical SMILES for [4-[6-amino-5-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is Nc1ncc(-c2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)cc1OCc1cc(F)cc(C(F)(F)F)c1.

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

The InChIKey is NZRFNUSUSDAPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F4N4O2/c30-24-14-19(13-23(16-24)29(31,32)33)18-39-26-15-22(17-35-27(26)34)20-3-5-21(6-4-20)28(38)37-11-7-25(8-12-37)36-9-1-2-10-36/h3-6,13-17,25H,1-2,7-12,18H2,(H2,34,35).

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

[4-[6-amino-5-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 542.58 g/mol, XLogP of 5.77, 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-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 58886121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).