[4-[6-amino-5-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C29H30F4N4O2 — CID 21111453

About [4-[6-amino-5-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

[4-[6-amino-5-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 21111453) has the molecular formula C29H30F4N4O2 and a molecular weight of 542.58 g/mol. Its IUPAC name is [4-[6-amino-5-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[6-amino-5-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
• PubChem CID: 21111453
• Molecular Formula: C29H30F4N4O2
• Molecular Weight: 542.58 g/mol
• Exact Mass: 542.23
• IUPAC Name: [4-[6-amino-5-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
• SMILES: Nc1ncc(-c2ccc(C(=O)N3CCCC3CN3CCCC3)cc2)cc1OCc1c(F)cccc1C(F)(F)F
• InChI: InChI=1S/C29H30F4N4O2/c30-25-7-3-6-24(29(31,32)33)23(25)18-39-26-15-21(16-35-27(26)34)19-8-10-20(11-9-19)28(38)37-14-4-5-22(37)17-36-12-1-2-13-36/h3,6-11,15-16,22H,1-2,4-5,12-14,17-18H2,(H2,34,35)
• InChIKey: GPSUAQZBTUDMHI-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 71.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• 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-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?

The IUPAC name of [4-[6-amino-5-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 21111453) is [4-[6-amino-5-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

What is the SMILES notation for [4-[6-amino-5-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?

The canonical SMILES for [4-[6-amino-5-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is Nc1ncc(-c2ccc(C(=O)N3CCCC3CN3CCCC3)cc2)cc1OCc1c(F)cccc1C(F)(F)F.

What is the InChIKey of [4-[6-amino-5-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?

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

What are the key properties of [4-[6-amino-5-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?

[4-[6-amino-5-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 542.58 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-amino-5-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 21111453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).