[[2-[3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]acetyl]amino] 2,2,2-trifluoroacetate

C32H28F3N5O6 — CID 91243460

About [[2-[3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]acetyl]amino] 2,2,2-trifluoroacetate

[[2-[3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]acetyl]amino] 2,2,2-trifluoroacetate (PubChem CID 91243460) has the molecular formula C32H28F3N5O6 and a molecular weight of 635.60 g/mol. Its IUPAC name is [[2-[3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]acetyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[2-[3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]acetyl]amino] 2,2,2-trifluoroacetate
• PubChem CID: 91243460
• Molecular Formula: C32H28F3N5O6
• Molecular Weight: 635.60 g/mol
• Exact Mass: 635.20
• IUPAC Name: [[2-[3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]acetyl]amino] 2,2,2-trifluoroacetate
• SMILES: Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NOC(=O)C(F)(F)F)CCN(C(=O)c4cccnc4)C3)cc2)c2ccccc2n1
• InChI: InChI=1S/C32H28F3N5O6/c1-20-15-23(25-6-2-3-7-26(25)37-20)18-45-24-10-8-21(9-11-24)28(42)38-31(16-27(41)39-46-30(44)32(33,34)35)12-14-40(19-31)29(43)22-5-4-13-36-17-22/h2-11,13,15,17H,12,14,16,18-19H2,1H3,(H,38,42)(H,39,41)
• InChIKey: WDDJYILYLRWJJI-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 139.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.60
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2-[3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]acetyl]amino] 2,2,2-trifluoroacetate?

The IUPAC name of [[2-[3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]acetyl]amino] 2,2,2-trifluoroacetate (CID 91243460) is [[2-[3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]acetyl]amino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[2-[3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]acetyl]amino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[2-[3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]acetyl]amino] 2,2,2-trifluoroacetate is Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NOC(=O)C(F)(F)F)CCN(C(=O)c4cccnc4)C3)cc2)c2ccccc2n1.

What is the InChIKey of [[2-[3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]acetyl]amino] 2,2,2-trifluoroacetate?

The InChIKey is WDDJYILYLRWJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N5O6/c1-20-15-23(25-6-2-3-7-26(25)37-20)18-45-24-10-8-21(9-11-24)28(42)38-31(16-27(41)39-46-30(44)32(33,34)35)12-14-40(19-31)29(43)22-5-4-13-36-17-22/h2-11,13,15,17H,12,14,16,18-19H2,1H3,(H,38,42)(H,39,41).

What are the key properties of [[2-[3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]acetyl]amino] 2,2,2-trifluoroacetate?

[[2-[3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]acetyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 635.60 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]acetyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91243460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).