2-amino-N-[(2R,3R)-3-hydroxybutan-2-yl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide

C₂₂H₂₃F₃N₄O₂ — CID 156830926

About 2-amino-N-[(2R,3R)-3-hydroxybutan-2-yl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide

2-amino-N-[(2R,3R)-3-hydroxybutan-2-yl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide (PubChem CID 156830926) has the molecular formula C₂₂H₂₃F₃N₄O₂ and a molecular weight of 432.45 g/mol. Its IUPAC name is 2-amino-N-[(2R,3R)-3-hydroxybutan-2-yl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(2R,3R)-3-hydroxybutan-2-yl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
• PubChem CID: 156830926
• Molecular Formula: C₂₂H₂₃F₃N₄O₂
• Molecular Weight: 432.45 g/mol
• Exact Mass: 432.18
• IUPAC Name: 2-amino-N-[(2R,3R)-3-hydroxybutan-2-yl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
• SMILES: Cc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)[C@H](C)[C@@H](C)O)ccc2nc1N
• InChI: InChI=1S/C22H23F3N4O2/c1-12-8-16-9-15(4-7-19(16)28-20(12)26)21(31)29(13(2)14(3)30)11-18-6-5-17(10-27-18)22(23,24)25/h4-10,13-14,30H,11H2,1-3H3,(H2,26,28)/t13-,14-/m1/s1
• InChIKey: IFQYQMTWUUVNCN-ZIAGYGMSSA-N
• XLogP: 3.95
• TPSA: 92.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.45
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-amino-N-[(2R,3R)-3-hydroxybutan-2-yl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide (CID 156830926) is 2-amino-N-[(2R,3R)-3-hydroxybutan-2-yl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide.

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

The canonical SMILES for 2-amino-N-[(2R,3R)-3-hydroxybutan-2-yl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide is Cc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)[C@H](C)[C@@H](C)O)ccc2nc1N.

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

The InChIKey is IFQYQMTWUUVNCN-ZIAGYGMSSA-N. The full InChI is InChI=1S/C22H23F3N4O2/c1-12-8-16-9-15(4-7-19(16)28-20(12)26)21(31)29(13(2)14(3)30)11-18-6-5-17(10-27-18)22(23,24)25/h4-10,13-14,30H,11H2,1-3H3,(H2,26,28)/t13-,14-/m1/s1.

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

2-amino-N-[(2R,3R)-3-hydroxybutan-2-yl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide has a molecular weight of 432.45 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(2R,3R)-3-hydroxybutan-2-yl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide is sourced from PubChem (CID 156830926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156830926 — identifiers, structure, computed properties (public domain)

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