7-[[3-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]-N-(1-pyridin-2-ylethyl)quinoline-3-carboxamide

C31H24F3N5O2 — CID 90893999

About 7-[[3-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]-N-(1-pyridin-2-ylethyl)quinoline-3-carboxamide

7-[[3-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]-N-(1-pyridin-2-ylethyl)quinoline-3-carboxamide (PubChem CID 90893999) has the molecular formula C31H24F3N5O2 and a molecular weight of 555.56 g/mol. Its IUPAC name is 7-[[3-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]-N-(1-pyridin-2-ylethyl)quinoline-3-carboxamide.

Molecular Properties

• Compound Name: 7-[[3-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]-N-(1-pyridin-2-ylethyl)quinoline-3-carboxamide
• PubChem CID: 90893999
• Molecular Formula: C31H24F3N5O2
• Molecular Weight: 555.56 g/mol
• Exact Mass: 555.19
• IUPAC Name: 7-[[3-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]-N-(1-pyridin-2-ylethyl)quinoline-3-carboxamide
• SMILES: Cc1cccc(C(=O)Nc2ccc3cc(C(=O)NC(C)c4ccccn4)cnc3c2)c1-c1ccc(C(F)(F)F)cn1
• InChI: InChI=1S/C31H24F3N5O2/c1-18-6-5-7-24(28(18)26-12-10-22(17-37-26)31(32,33)34)30(41)39-23-11-9-20-14-21(16-36-27(20)15-23)29(40)38-19(2)25-8-3-4-13-35-25/h3-17,19H,1-2H3,(H,38,40)(H,39,41)
• InChIKey: AESNNOTXWRUTRM-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 96.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.56
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[[3-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]-N-(1-pyridin-2-ylethyl)quinoline-3-carboxamide?

The IUPAC name of 7-[[3-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]-N-(1-pyridin-2-ylethyl)quinoline-3-carboxamide (CID 90893999) is 7-[[3-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]-N-(1-pyridin-2-ylethyl)quinoline-3-carboxamide.

What is the SMILES notation for 7-[[3-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]-N-(1-pyridin-2-ylethyl)quinoline-3-carboxamide?

The canonical SMILES for 7-[[3-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]-N-(1-pyridin-2-ylethyl)quinoline-3-carboxamide is Cc1cccc(C(=O)Nc2ccc3cc(C(=O)NC(C)c4ccccn4)cnc3c2)c1-c1ccc(C(F)(F)F)cn1.

What is the InChIKey of 7-[[3-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]-N-(1-pyridin-2-ylethyl)quinoline-3-carboxamide?

The InChIKey is AESNNOTXWRUTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F3N5O2/c1-18-6-5-7-24(28(18)26-12-10-22(17-37-26)31(32,33)34)30(41)39-23-11-9-20-14-21(16-36-27(20)15-23)29(40)38-19(2)25-8-3-4-13-35-25/h3-17,19H,1-2H3,(H,38,40)(H,39,41).

What are the key properties of 7-[[3-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]-N-(1-pyridin-2-ylethyl)quinoline-3-carboxamide?

7-[[3-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]-N-(1-pyridin-2-ylethyl)quinoline-3-carboxamide has a molecular weight of 555.56 g/mol, XLogP of 6.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[3-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]-N-(1-pyridin-2-ylethyl)quinoline-3-carboxamide is sourced from PubChem (CID 90893999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).