2-amino-3-methyl-N-[(1R)-1-(oxan-4-yl)propyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide

C26H29F3N4O2 — CID 156830827

About 2-amino-3-methyl-N-[(1R)-1-(oxan-4-yl)propyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide

2-amino-3-methyl-N-[(1R)-1-(oxan-4-yl)propyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide (PubChem CID 156830827) has the molecular formula C26H29F3N4O2 and a molecular weight of 486.54 g/mol. Its IUPAC name is 2-amino-3-methyl-N-[(1R)-1-(oxan-4-yl)propyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: 2-amino-3-methyl-N-[(1R)-1-(oxan-4-yl)propyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
• PubChem CID: 156830827
• Molecular Formula: C26H29F3N4O2
• Molecular Weight: 486.54 g/mol
• Exact Mass: 486.22
• IUPAC Name: 2-amino-3-methyl-N-[(1R)-1-(oxan-4-yl)propyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
• SMILES: CC[C@H](C1CCOCC1)N(Cc1ccc(C(F)(F)F)cn1)C(=O)c1ccc2nc(N)c(C)cc2c1
• InChI: InChI=1S/C26H29F3N4O2/c1-3-23(17-8-10-35-11-9-17)33(15-21-6-5-20(14-31-21)26(27,28)29)25(34)18-4-7-22-19(13-18)12-16(2)24(30)32-22/h4-7,12-14,17,23H,3,8-11,15H2,1-2H3,(H2,30,32)/t23-/m1/s1
• InChIKey: KSIJFAOYVYTFKB-HSZRJFAPSA-N
• XLogP: 5.39
• TPSA: 81.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.54
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-N-[(1R)-1-(oxan-4-yl)propyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?

The IUPAC name of 2-amino-3-methyl-N-[(1R)-1-(oxan-4-yl)propyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide (CID 156830827) is 2-amino-3-methyl-N-[(1R)-1-(oxan-4-yl)propyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide.

What is the SMILES notation for 2-amino-3-methyl-N-[(1R)-1-(oxan-4-yl)propyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?

The canonical SMILES for 2-amino-3-methyl-N-[(1R)-1-(oxan-4-yl)propyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide is CC[C@H](C1CCOCC1)N(Cc1ccc(C(F)(F)F)cn1)C(=O)c1ccc2nc(N)c(C)cc2c1.

What is the InChIKey of 2-amino-3-methyl-N-[(1R)-1-(oxan-4-yl)propyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?

The InChIKey is KSIJFAOYVYTFKB-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H29F3N4O2/c1-3-23(17-8-10-35-11-9-17)33(15-21-6-5-20(14-31-21)26(27,28)29)25(34)18-4-7-22-19(13-18)12-16(2)24(30)32-22/h4-7,12-14,17,23H,3,8-11,15H2,1-2H3,(H2,30,32)/t23-/m1/s1.

What are the key properties of 2-amino-3-methyl-N-[(1R)-1-(oxan-4-yl)propyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?

2-amino-3-methyl-N-[(1R)-1-(oxan-4-yl)propyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide has a molecular weight of 486.54 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-methyl-N-[(1R)-1-(oxan-4-yl)propyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide is sourced from PubChem (CID 156830827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).