N-ethyl-1-[2-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-4-pyridinyl]ethenamine;N-ethyl-1-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethenamine;(4-ethylpiperidin-1-yl)-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]methanone;6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-methyl-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide

C100H95F3N28O14 — CID 167547440

About N-ethyl-1-[2-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-4-pyridinyl]ethenamine;N-ethyl-1-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethenamine;(4-ethylpiperidin-1-yl)-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]methanone;6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-methyl-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide

N-ethyl-1-[2-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-4-pyridinyl]ethenamine;N-ethyl-1-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethenamine;(4-ethylpiperidin-1-yl)-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]methanone;6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-methyl-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (PubChem CID 167547440) has the molecular formula C100H95F3N28O14 and a molecular weight of 1970.04 g/mol. Its IUPAC name is N-ethyl-1-[2-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-4-pyridinyl]ethenamine;N-ethyl-1-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethenamine;(4-ethylpiperidin-1-yl)-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]methanone;6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-methyl-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-ethyl-1-[2-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-4-pyridinyl]ethenamine;N-ethyl-1-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethenamine;(4-ethylpiperidin-1-yl)-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]methanone;6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-methyl-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
• PubChem CID: 167547440
• Molecular Formula: C100H95F3N28O14
• Molecular Weight: 1970.04 g/mol
• Exact Mass: 1968.75
• IUPAC Name: N-ethyl-1-[2-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-4-pyridinyl]ethenamine;N-ethyl-1-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethenamine;(4-ethylpiperidin-1-yl)-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]methanone;6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-methyl-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
• SMILES: C=C(NCC)c1cccc(COc2nn3c(-c4cc(COC)on4)nnc3c3ccccc23)n1.C=C(NCC)c1ccnc(COc2nn3c(-c4cc(COC)on4)nnc3c3ccccc23)c1.CCC1CCN(C(=O)c2ccc(COc3nn4c(-c5cc(COC)on5)nnc4c4ccccc34)nc2)CC1.COCc1cc(-c2nnc3c4ccccc4c(OCc4ccc(C(=O)N(C)CC(F)(F)F)cn4)nn23)no1
• InChI: InChI=1S/C28H29N7O4.C24H20F3N7O4.2C24H23N7O3/c1-3-18-10-12-34(13-11-18)28(36)19-8-9-20(29-15-19)16-38-27-23-7-5-4-6-22(23)25-30-31-26(35(25)32-27)24-14-21(17-37-2)39-33-24;1-33(13-24(25,26)27)23(35)14-7-8-15(28-10-14)11-37-22-18-6-4-3-5-17(18)20-29-30-21(34(20)31-22)19-9-16(12-36-2)38-32-19;1-4-25-15(2)20-11-7-8-16(26-20)13-33-24-19-10-6-5-9-18(19)22-27-28-23(31(22)29-24)21-12-17(14-32-3)34-30-21;1-4-25-15(2)16-9-10-26-17(11-16)13-33-24-20-8-6-5-7-19(20)22-27-28-23(31(22)29-24)21-12-18(14-32-3)34-30-21/h4-9,14-15,18H,3,10-13,16-17H2,1-2H3;3-10H,11-13H2,1-2H3;2*5-12,25H,2,4,13-14H2,1,3H3
• InChIKey: BYXCEPAVRHTHJA-UHFFFAOYSA-N
• XLogP: 15.27
• TPSA: 466.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 40
• Rotatable Bonds: 34
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1970.04
LogP ≤ 5	15.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[2-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-4-pyridinyl]ethenamine;N-ethyl-1-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethenamine;(4-ethylpiperidin-1-yl)-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]methanone;6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-methyl-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?

The IUPAC name of N-ethyl-1-[2-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-4-pyridinyl]ethenamine;N-ethyl-1-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethenamine;(4-ethylpiperidin-1-yl)-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]methanone;6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-methyl-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (CID 167547440) is N-ethyl-1-[2-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-4-pyridinyl]ethenamine;N-ethyl-1-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethenamine;(4-ethylpiperidin-1-yl)-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]methanone;6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-methyl-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.

What is the SMILES notation for N-ethyl-1-[2-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-4-pyridinyl]ethenamine;N-ethyl-1-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethenamine;(4-ethylpiperidin-1-yl)-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]methanone;6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-methyl-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?

The canonical SMILES for N-ethyl-1-[2-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-4-pyridinyl]ethenamine;N-ethyl-1-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethenamine;(4-ethylpiperidin-1-yl)-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]methanone;6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-methyl-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is C=C(NCC)c1cccc(COc2nn3c(-c4cc(COC)on4)nnc3c3ccccc23)n1.C=C(NCC)c1ccnc(COc2nn3c(-c4cc(COC)on4)nnc3c3ccccc23)c1.CCC1CCN(C(=O)c2ccc(COc3nn4c(-c5cc(COC)on5)nnc4c4ccccc34)nc2)CC1.COCc1cc(-c2nnc3c4ccccc4c(OCc4ccc(C(=O)N(C)CC(F)(F)F)cn4)nn23)no1.

What is the InChIKey of N-ethyl-1-[2-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-4-pyridinyl]ethenamine;N-ethyl-1-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethenamine;(4-ethylpiperidin-1-yl)-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]methanone;6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-methyl-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?

The InChIKey is BYXCEPAVRHTHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O4.C24H20F3N7O4.2C24H23N7O3/c1-3-18-10-12-34(13-11-18)28(36)19-8-9-20(29-15-19)16-38-27-23-7-5-4-6-22(23)25-30-31-26(35(25)32-27)24-14-21(17-37-2)39-33-24;1-33(13-24(25,26)27)23(35)14-7-8-15(28-10-14)11-37-22-18-6-4-3-5-17(18)20-29-30-21(34(20)31-22)19-9-16(12-36-2)38-32-19;1-4-25-15(2)20-11-7-8-16(26-20)13-33-24-19-10-6-5-9-18(19)22-27-28-23(31(22)29-24)21-12-17(14-32-3)34-30-21;1-4-25-15(2)16-9-10-26-17(11-16)13-33-24-20-8-6-5-7-19(20)22-27-28-23(31(22)29-24)21-12-18(14-32-3)34-30-21/h4-9,14-15,18H,3,10-13,16-17H2,1-2H3;3-10H,11-13H2,1-2H3;2*5-12,25H,2,4,13-14H2,1,3H3.

What are the key properties of N-ethyl-1-[2-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-4-pyridinyl]ethenamine;N-ethyl-1-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethenamine;(4-ethylpiperidin-1-yl)-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]methanone;6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-methyl-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?

N-ethyl-1-[2-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-4-pyridinyl]ethenamine;N-ethyl-1-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethenamine;(4-ethylpiperidin-1-yl)-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]methanone;6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-methyl-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide has a molecular weight of 1970.04 g/mol, XLogP of 15.27, 34 rotatable bonds, 2 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-1-[2-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-4-pyridinyl]ethenamine;N-ethyl-1-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethenamine;(4-ethylpiperidin-1-yl)-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]methanone;6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-methyl-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is sourced from PubChem (CID 167547440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).