3-[(5-cyano-2-pyridinyl)amino]-N-[5-[[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]-3-pyridinyl]propanamide

C28H27F3N8O3 — CID 154825737

About 3-[(5-cyano-2-pyridinyl)amino]-N-[5-[[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]-3-pyridinyl]propanamide

3-[(5-cyano-2-pyridinyl)amino]-N-[5-[[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]-3-pyridinyl]propanamide (PubChem CID 154825737) has the molecular formula C28H27F3N8O3 and a molecular weight of 580.57 g/mol. Its IUPAC name is 3-[(5-cyano-2-pyridinyl)amino]-N-[5-[[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]-3-pyridinyl]propanamide.

Molecular Properties

• Compound Name: 3-[(5-cyano-2-pyridinyl)amino]-N-[5-[[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]-3-pyridinyl]propanamide
• PubChem CID: 154825737
• Molecular Formula: C28H27F3N8O3
• Molecular Weight: 580.57 g/mol
• Exact Mass: 580.22
• IUPAC Name: 3-[(5-cyano-2-pyridinyl)amino]-N-[5-[[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]-3-pyridinyl]propanamide
• SMILES: N#Cc1ccc(NCCC(=O)Nc2cncc(OCC3c4ccccc4CN3C3CNNC(=O)C3C(F)(F)F)c2)nc1
• InChI: InChI=1S/C28H27F3N8O3/c29-28(30,31)26-22(14-36-38-27(26)41)39-15-18-3-1-2-4-21(18)23(39)16-42-20-9-19(12-33-13-20)37-25(40)7-8-34-24-6-5-17(10-32)11-35-24/h1-6,9,11-13,22-23,26,36H,7-8,14-16H2,(H,34,35)(H,37,40)(H,38,41)
• InChIKey: XQUMNPXNHFRTSZ-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 144.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.57
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyano-2-pyridinyl)amino]-N-[5-[[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]-3-pyridinyl]propanamide?

The IUPAC name of 3-[(5-cyano-2-pyridinyl)amino]-N-[5-[[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]-3-pyridinyl]propanamide (CID 154825737) is 3-[(5-cyano-2-pyridinyl)amino]-N-[5-[[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]-3-pyridinyl]propanamide.

What is the SMILES notation for 3-[(5-cyano-2-pyridinyl)amino]-N-[5-[[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]-3-pyridinyl]propanamide?

The canonical SMILES for 3-[(5-cyano-2-pyridinyl)amino]-N-[5-[[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]-3-pyridinyl]propanamide is N#Cc1ccc(NCCC(=O)Nc2cncc(OCC3c4ccccc4CN3C3CNNC(=O)C3C(F)(F)F)c2)nc1.

What is the InChIKey of 3-[(5-cyano-2-pyridinyl)amino]-N-[5-[[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]-3-pyridinyl]propanamide?

The InChIKey is XQUMNPXNHFRTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N8O3/c29-28(30,31)26-22(14-36-38-27(26)41)39-15-18-3-1-2-4-21(18)23(39)16-42-20-9-19(12-33-13-20)37-25(40)7-8-34-24-6-5-17(10-32)11-35-24/h1-6,9,11-13,22-23,26,36H,7-8,14-16H2,(H,34,35)(H,37,40)(H,38,41).

What are the key properties of 3-[(5-cyano-2-pyridinyl)amino]-N-[5-[[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]-3-pyridinyl]propanamide?

3-[(5-cyano-2-pyridinyl)amino]-N-[5-[[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]-3-pyridinyl]propanamide has a molecular weight of 580.57 g/mol, XLogP of 2.91, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-cyano-2-pyridinyl)amino]-N-[5-[[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]-3-pyridinyl]propanamide is sourced from PubChem (CID 154825737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).