N-[2-(1,1-difluoroethoxy)ethyl]-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide;N-(2,2-difluoropropyl)-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide;6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-(1-methoxy-2-methylpropan-2-yl)pyridine-3-carboxamide;6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-propylpyridine-3-carboxamide

C99H94F4N28O18 — CID 167633670

About N-[2-(1,1-difluoroethoxy)ethyl]-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide;N-(2,2-difluoropropyl)-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide;6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-(1-methoxy-2-methylpropan-2-yl)pyridine-3-carboxamide;6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-propylpyridine-3-carboxamide

N-[2-(1,1-difluoroethoxy)ethyl]-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide;N-(2,2-difluoropropyl)-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide;6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-(1-methoxy-2-methylpropan-2-yl)pyridine-3-carboxamide;6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-propylpyridine-3-carboxamide (PubChem CID 167633670) has the molecular formula C99H94F4N28O18 and a molecular weight of 2040.01 g/mol. Its IUPAC name is N-[2-(1,1-difluoroethoxy)ethyl]-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide;N-(2,2-difluoropropyl)-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide;6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-(1-methoxy-2-methylpropan-2-yl)pyridine-3-carboxamide;6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-propylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(1,1-difluoroethoxy)ethyl]-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide;N-(2,2-difluoropropyl)-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide;6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-(1-methoxy-2-methylpropan-2-yl)pyridine-3-carboxamide;6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-propylpyridine-3-carboxamide
• PubChem CID: 167633670
• Molecular Formula: C99H94F4N28O18
• Molecular Weight: 2040.01 g/mol
• Exact Mass: 2038.72
• IUPAC Name: N-[2-(1,1-difluoroethoxy)ethyl]-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide;N-(2,2-difluoropropyl)-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide;6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-(1-methoxy-2-methylpropan-2-yl)pyridine-3-carboxamide;6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-propylpyridine-3-carboxamide
• SMILES: CCCNC(=O)c1ccc(COc2nn3c(-c4cc(COC)on4)nnc3c3ccccc23)nc1.COCc1cc(-c2nnc3c4ccccc4c(OCc4ccc(C(=O)NC(C)(C)COC)cn4)nn23)no1.COCc1cc(-c2nnc3c4ccccc4c(OCc4ccc(C(=O)NCC(C)(F)F)cn4)nn23)no1.COCc1cc(-c2nnc3c4ccccc4c(OCc4ccc(C(=O)NCCOC(C)(F)F)cn4)nn23)no1
• InChI: InChI=1S/C26H27N7O5.C25H23F2N7O5.C24H21F2N7O4.C24H23N7O4/c1-26(2,15-36-4)28-24(34)16-9-10-17(27-12-16)13-37-25-20-8-6-5-7-19(20)22-29-30-23(33(22)31-25)21-11-18(14-35-3)38-32-21;1-25(26,27)38-10-9-28-23(35)15-7-8-16(29-12-15)13-37-24-19-6-4-3-5-18(19)21-30-31-22(34(21)32-24)20-11-17(14-36-2)39-33-20;1-24(25,26)13-28-22(34)14-7-8-15(27-10-14)11-36-23-18-6-4-3-5-17(18)20-29-30-21(33(20)31-23)19-9-16(12-35-2)37-32-19;1-3-10-25-23(32)15-8-9-16(26-12-15)13-34-24-19-7-5-4-6-18(19)21-27-28-22(31(21)29-24)20-11-17(14-33-2)35-30-20/h5-12H,13-15H2,1-4H3,(H,28,34);3-8,11-12H,9-10,13-14H2,1-2H3,(H,28,35);3-10H,11-13H2,1-2H3,(H,28,34);4-9,11-12H,3,10,13-14H2,1-2H3,(H,25,32)
• InChIKey: ODYGFFRBROIMSZ-UHFFFAOYSA-N
• XLogP: 13.25
• TPSA: 536.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 42
• Rotatable Bonds: 39
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2040.01
LogP ≤ 5	13.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-difluoroethoxy)ethyl]-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide;N-(2,2-difluoropropyl)-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide;6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-(1-methoxy-2-methylpropan-2-yl)pyridine-3-carboxamide;6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-propylpyridine-3-carboxamide?

The IUPAC name of N-[2-(1,1-difluoroethoxy)ethyl]-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide;N-(2,2-difluoropropyl)-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide;6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-(1-methoxy-2-methylpropan-2-yl)pyridine-3-carboxamide;6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-propylpyridine-3-carboxamide (CID 167633670) is N-[2-(1,1-difluoroethoxy)ethyl]-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide;N-(2,2-difluoropropyl)-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide;6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-(1-methoxy-2-methylpropan-2-yl)pyridine-3-carboxamide;6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-propylpyridine-3-carboxamide.

What is the SMILES notation for N-[2-(1,1-difluoroethoxy)ethyl]-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide;N-(2,2-difluoropropyl)-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide;6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-(1-methoxy-2-methylpropan-2-yl)pyridine-3-carboxamide;6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-propylpyridine-3-carboxamide?

The canonical SMILES for N-[2-(1,1-difluoroethoxy)ethyl]-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide;N-(2,2-difluoropropyl)-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide;6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-(1-methoxy-2-methylpropan-2-yl)pyridine-3-carboxamide;6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-propylpyridine-3-carboxamide is CCCNC(=O)c1ccc(COc2nn3c(-c4cc(COC)on4)nnc3c3ccccc23)nc1.COCc1cc(-c2nnc3c4ccccc4c(OCc4ccc(C(=O)NC(C)(C)COC)cn4)nn23)no1.COCc1cc(-c2nnc3c4ccccc4c(OCc4ccc(C(=O)NCC(C)(F)F)cn4)nn23)no1.COCc1cc(-c2nnc3c4ccccc4c(OCc4ccc(C(=O)NCCOC(C)(F)F)cn4)nn23)no1.

What is the InChIKey of N-[2-(1,1-difluoroethoxy)ethyl]-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide;N-(2,2-difluoropropyl)-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide;6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-(1-methoxy-2-methylpropan-2-yl)pyridine-3-carboxamide;6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-propylpyridine-3-carboxamide?

The InChIKey is ODYGFFRBROIMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O5.C25H23F2N7O5.C24H21F2N7O4.C24H23N7O4/c1-26(2,15-36-4)28-24(34)16-9-10-17(27-12-16)13-37-25-20-8-6-5-7-19(20)22-29-30-23(33(22)31-25)21-11-18(14-35-3)38-32-21;1-25(26,27)38-10-9-28-23(35)15-7-8-16(29-12-15)13-37-24-19-6-4-3-5-18(19)21-30-31-22(34(21)32-24)20-11-17(14-36-2)39-33-20;1-24(25,26)13-28-22(34)14-7-8-15(27-10-14)11-36-23-18-6-4-3-5-17(18)20-29-30-21(33(20)31-23)19-9-16(12-35-2)37-32-19;1-3-10-25-23(32)15-8-9-16(26-12-15)13-34-24-19-7-5-4-6-18(19)21-27-28-22(31(21)29-24)20-11-17(14-33-2)35-30-20/h5-12H,13-15H2,1-4H3,(H,28,34);3-8,11-12H,9-10,13-14H2,1-2H3,(H,28,35);3-10H,11-13H2,1-2H3,(H,28,34);4-9,11-12H,3,10,13-14H2,1-2H3,(H,25,32).

What are the key properties of N-[2-(1,1-difluoroethoxy)ethyl]-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide;N-(2,2-difluoropropyl)-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide;6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-(1-methoxy-2-methylpropan-2-yl)pyridine-3-carboxamide;6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-propylpyridine-3-carboxamide?

N-[2-(1,1-difluoroethoxy)ethyl]-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide;N-(2,2-difluoropropyl)-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide;6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-(1-methoxy-2-methylpropan-2-yl)pyridine-3-carboxamide;6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-propylpyridine-3-carboxamide has a molecular weight of 2040.01 g/mol, XLogP of 13.25, 39 rotatable bonds, 4 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1,1-difluoroethoxy)ethyl]-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide;N-(2,2-difluoropropyl)-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide;6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-(1-methoxy-2-methylpropan-2-yl)pyridine-3-carboxamide;6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-propylpyridine-3-carboxamide is sourced from PubChem (CID 167633670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).