[4-[6-amino-5-[[3-methyl-2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-[(2S)-2-(2-cycloheptylethyl)pyrrolidin-1-yl]methanone

C34H40F3N3O2 — CID 142937989

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

[4-[6-amino-5-[[3-methyl-2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-[(2S)-2-(2-cycloheptylethyl)pyrrolidin-1-yl]methanone (PubChem CID 142937989) has the molecular formula C34H40F3N3O2 and a molecular weight of 579.71 g/mol. Its IUPAC name is [4-[6-amino-5-[[3-methyl-2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-[(2S)-2-(2-cycloheptylethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[6-amino-5-[[3-methyl-2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-[(2S)-2-(2-cycloheptylethyl)pyrrolidin-1-yl]methanone
• PubChem CID: 142937989
• Molecular Formula: C34H40F3N3O2
• Molecular Weight: 579.71 g/mol
• Exact Mass: 579.31
• IUPAC Name: [4-[6-amino-5-[[3-methyl-2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-[(2S)-2-(2-cycloheptylethyl)pyrrolidin-1-yl]methanone
• SMILES: Cc1cccc(COc2cc(-c3ccc(C(=O)N4CCC[C@@H]4CCC4CCCCCC4)cc3)cnc2N)c1C(F)(F)F
• InChI: InChI=1S/C34H40F3N3O2/c1-23-8-6-11-27(31(23)34(35,36)37)22-42-30-20-28(21-39-32(30)38)25-14-16-26(17-15-25)33(41)40-19-7-12-29(40)18-13-24-9-4-2-3-5-10-24/h6,8,11,14-17,20-21,24,29H,2-5,7,9-10,12-13,18-19,22H2,1H3,(H2,38,39)/t29-/m1/s1
• InChIKey: AJQDTAZQZQTJGQ-GDLZYMKVSA-N
• XLogP: 8.59
• TPSA: 68.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.71
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-methyl-2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-[(2S)-2-(2-cycloheptylethyl)pyrrolidin-1-yl]methanone?

The IUPAC name of [4-[6-amino-5-[[3-methyl-2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-[(2S)-2-(2-cycloheptylethyl)pyrrolidin-1-yl]methanone (CID 142937989) is [4-[6-amino-5-[[3-methyl-2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-[(2S)-2-(2-cycloheptylethyl)pyrrolidin-1-yl]methanone.

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

The canonical SMILES for [4-[6-amino-5-[[3-methyl-2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-[(2S)-2-(2-cycloheptylethyl)pyrrolidin-1-yl]methanone is Cc1cccc(COc2cc(-c3ccc(C(=O)N4CCC[C@@H]4CCC4CCCCCC4)cc3)cnc2N)c1C(F)(F)F.

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

The InChIKey is AJQDTAZQZQTJGQ-GDLZYMKVSA-N. The full InChI is InChI=1S/C34H40F3N3O2/c1-23-8-6-11-27(31(23)34(35,36)37)22-42-30-20-28(21-39-32(30)38)25-14-16-26(17-15-25)33(41)40-19-7-12-29(40)18-13-24-9-4-2-3-5-10-24/h6,8,11,14-17,20-21,24,29H,2-5,7,9-10,12-13,18-19,22H2,1H3,(H2,38,39)/t29-/m1/s1.

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

[4-[6-amino-5-[[3-methyl-2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-[(2S)-2-(2-cycloheptylethyl)pyrrolidin-1-yl]methanone has a molecular weight of 579.71 g/mol, XLogP of 8.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-amino-5-[[3-methyl-2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-[(2S)-2-(2-cycloheptylethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 142937989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).