2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-[(2S)-3-methylbut-3-en-2-yl]acetamide;2-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;ethane;molecular hydrogen

C37H53F2N9O6 — CID 157048567

About 2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-[(2S)-3-methylbut-3-en-2-yl]acetamide;2-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;ethane;molecular hydrogen

2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-[(2S)-3-methylbut-3-en-2-yl]acetamide;2-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;ethane;molecular hydrogen (PubChem CID 157048567) has the molecular formula C37H53F2N9O6 and a molecular weight of 757.88 g/mol. Its IUPAC name is 2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-[(2S)-3-methylbut-3-en-2-yl]acetamide;2-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;ethane;molecular hydrogen.

Molecular Properties

• Compound Name: 2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-[(2S)-3-methylbut-3-en-2-yl]acetamide;2-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;ethane;molecular hydrogen
• PubChem CID: 157048567
• Molecular Formula: C37H53F2N9O6
• Molecular Weight: 757.88 g/mol
• Exact Mass: 757.41
• IUPAC Name: 2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-[(2S)-3-methylbut-3-en-2-yl]acetamide;2-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;ethane;molecular hydrogen
• SMILES: C=C(C)[C@H](C)NC(=O)Cn1nc(-c2ccc(OC(F)F)nc2)ccc1=O.CC.CCNC(=O)Cn1nc(-c2ccc(OCCCN(C)C)nc2)ccc1=O.[H][H].[H][H]
• InChI: InChI=1S/C18H25N5O3.C17H18F2N4O3.C2H6.2H2/c1-4-19-16(24)13-23-18(25)9-7-15(21-23)14-6-8-17(20-12-14)26-11-5-10-22(2)3;1-10(2)11(3)21-14(24)9-23-16(25)7-5-13(22-23)12-4-6-15(20-8-12)26-17(18)19;1-2;;/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,19,24);4-8,11,17H,1,9H2,2-3H3,(H,21,24);1-2H3;2*1H/t;11-;;;/m.0.../s1
• InChIKey: HXHWFDFIEYEGLO-BHADXYMWSA-N
• XLogP: 4.28
• TPSA: 175.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.88
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-[(2S)-3-methylbut-3-en-2-yl]acetamide;2-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;ethane;molecular hydrogen?

The IUPAC name of 2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-[(2S)-3-methylbut-3-en-2-yl]acetamide;2-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;ethane;molecular hydrogen (CID 157048567) is 2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-[(2S)-3-methylbut-3-en-2-yl]acetamide;2-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;ethane;molecular hydrogen.

What is the SMILES notation for 2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-[(2S)-3-methylbut-3-en-2-yl]acetamide;2-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;ethane;molecular hydrogen?

The canonical SMILES for 2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-[(2S)-3-methylbut-3-en-2-yl]acetamide;2-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;ethane;molecular hydrogen is C=C(C)[C@H](C)NC(=O)Cn1nc(-c2ccc(OC(F)F)nc2)ccc1=O.CC.CCNC(=O)Cn1nc(-c2ccc(OCCCN(C)C)nc2)ccc1=O.[H][H].[H][H].

What is the InChIKey of 2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-[(2S)-3-methylbut-3-en-2-yl]acetamide;2-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;ethane;molecular hydrogen?

The InChIKey is HXHWFDFIEYEGLO-BHADXYMWSA-N. The full InChI is InChI=1S/C18H25N5O3.C17H18F2N4O3.C2H6.2H2/c1-4-19-16(24)13-23-18(25)9-7-15(21-23)14-6-8-17(20-12-14)26-11-5-10-22(2)3;1-10(2)11(3)21-14(24)9-23-16(25)7-5-13(22-23)12-4-6-15(20-8-12)26-17(18)19;1-2;;/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,19,24);4-8,11,17H,1,9H2,2-3H3,(H,21,24);1-2H3;2*1H/t;11-;;;/m.0.../s1.

What are the key properties of 2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-[(2S)-3-methylbut-3-en-2-yl]acetamide;2-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;ethane;molecular hydrogen?

2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-[(2S)-3-methylbut-3-en-2-yl]acetamide;2-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;ethane;molecular hydrogen has a molecular weight of 757.88 g/mol, XLogP of 4.28, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-[(2S)-3-methylbut-3-en-2-yl]acetamide;2-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;ethane;molecular hydrogen is sourced from PubChem (CID 157048567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).