2-methyl-5-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]-N-[6-(oxolan-2-ylmethylamino)-3-pyridinyl]pyridine-3-carboxamide

C29H31F3N6O4 — CID 69458995

About 2-methyl-5-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]-N-[6-(oxolan-2-ylmethylamino)-3-pyridinyl]pyridine-3-carboxamide

2-methyl-5-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]-N-[6-(oxolan-2-ylmethylamino)-3-pyridinyl]pyridine-3-carboxamide (PubChem CID 69458995) has the molecular formula C29H31F3N6O4 and a molecular weight of 584.60 g/mol. Its IUPAC name is 2-methyl-5-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]-N-[6-(oxolan-2-ylmethylamino)-3-pyridinyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-5-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]-N-[6-(oxolan-2-ylmethylamino)-3-pyridinyl]pyridine-3-carboxamide
• PubChem CID: 69458995
• Molecular Formula: C29H31F3N6O4
• Molecular Weight: 584.60 g/mol
• Exact Mass: 584.24
• IUPAC Name: 2-methyl-5-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]-N-[6-(oxolan-2-ylmethylamino)-3-pyridinyl]pyridine-3-carboxamide
• SMILES: Cc1ncc(NC(=O)c2cc(N3CCOCC3)cc(C(F)(F)F)c2)cc1C(=O)Nc1ccc(NCC2CCCO2)nc1
• InChI: InChI=1S/C29H31F3N6O4/c1-18-25(28(40)36-21-4-5-26(34-15-21)35-17-24-3-2-8-42-24)14-22(16-33-18)37-27(39)19-11-20(29(30,31)32)13-23(12-19)38-6-9-41-10-7-38/h4-5,11-16,24H,2-3,6-10,17H2,1H3,(H,34,35)(H,36,40)(H,37,39)
• InChIKey: CLYYSEURMXFYJS-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 117.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.60
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]-N-[6-(oxolan-2-ylmethylamino)-3-pyridinyl]pyridine-3-carboxamide?

The IUPAC name of 2-methyl-5-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]-N-[6-(oxolan-2-ylmethylamino)-3-pyridinyl]pyridine-3-carboxamide (CID 69458995) is 2-methyl-5-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]-N-[6-(oxolan-2-ylmethylamino)-3-pyridinyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-methyl-5-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]-N-[6-(oxolan-2-ylmethylamino)-3-pyridinyl]pyridine-3-carboxamide?

The canonical SMILES for 2-methyl-5-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]-N-[6-(oxolan-2-ylmethylamino)-3-pyridinyl]pyridine-3-carboxamide is Cc1ncc(NC(=O)c2cc(N3CCOCC3)cc(C(F)(F)F)c2)cc1C(=O)Nc1ccc(NCC2CCCO2)nc1.

What is the InChIKey of 2-methyl-5-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]-N-[6-(oxolan-2-ylmethylamino)-3-pyridinyl]pyridine-3-carboxamide?

The InChIKey is CLYYSEURMXFYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O4/c1-18-25(28(40)36-21-4-5-26(34-15-21)35-17-24-3-2-8-42-24)14-22(16-33-18)37-27(39)19-11-20(29(30,31)32)13-23(12-19)38-6-9-41-10-7-38/h4-5,11-16,24H,2-3,6-10,17H2,1H3,(H,34,35)(H,36,40)(H,37,39).

What are the key properties of 2-methyl-5-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]-N-[6-(oxolan-2-ylmethylamino)-3-pyridinyl]pyridine-3-carboxamide?

2-methyl-5-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]-N-[6-(oxolan-2-ylmethylamino)-3-pyridinyl]pyridine-3-carboxamide has a molecular weight of 584.60 g/mol, XLogP of 4.74, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]-N-[6-(oxolan-2-ylmethylamino)-3-pyridinyl]pyridine-3-carboxamide is sourced from PubChem (CID 69458995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).