2-(3,3-difluorocyclopentyl)-1-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]ethanone;N-(4-fluoro-4-methylcyclohexyl)-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide;(4-fluoro-4-methylpiperidin-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;1-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]ethanone

C104H96F4N26O16 — CID 167670663

About 2-(3,3-difluorocyclopentyl)-1-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]ethanone;N-(4-fluoro-4-methylcyclohexyl)-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide;(4-fluoro-4-methylpiperidin-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;1-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]ethanone

2-(3,3-difluorocyclopentyl)-1-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]ethanone;N-(4-fluoro-4-methylcyclohexyl)-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide;(4-fluoro-4-methylpiperidin-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;1-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]ethanone (PubChem CID 167670663) has the molecular formula C104H96F4N26O16 and a molecular weight of 2042.07 g/mol. Its IUPAC name is 2-(3,3-difluorocyclopentyl)-1-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]ethanone;N-(4-fluoro-4-methylcyclohexyl)-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide;(4-fluoro-4-methylpiperidin-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;1-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-(3,3-difluorocyclopentyl)-1-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]ethanone;N-(4-fluoro-4-methylcyclohexyl)-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide;(4-fluoro-4-methylpiperidin-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;1-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]ethanone
• PubChem CID: 167670663
• Molecular Formula: C104H96F4N26O16
• Molecular Weight: 2042.07 g/mol
• Exact Mass: 2040.74
• IUPAC Name: 2-(3,3-difluorocyclopentyl)-1-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]ethanone;N-(4-fluoro-4-methylcyclohexyl)-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide;(4-fluoro-4-methylpiperidin-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;1-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]ethanone
• SMILES: COCc1cc(-c2nnc3c4ccccc4c(OCc4ccc(C(=O)CC5CCC(F)(F)C5)cn4)nn23)no1.COCc1cc(-c2nnc3c4ccccc4c(OCc4ccc(C(=O)N5CCC(C)(F)CC5)cn4)nn23)no1.COCc1cc(-c2nnc3c4ccccc4c(OCc4ccc(C(=O)NC5CCC(C)(F)CC5)cn4)nn23)no1.COCc1cc(-c2nnc3c4ccccc4c(OCc4ccc(C(C)=O)cn4)nn23)no1
• InChI: InChI=1S/C28H28FN7O4.C27H24F2N6O4.C27H26FN7O4.C22H18N6O4/c1-28(29)11-9-18(10-12-28)31-26(37)17-7-8-19(30-14-17)15-39-27-22-6-4-3-5-21(22)24-32-33-25(36(24)34-27)23-13-20(16-38-2)40-35-23;1-37-15-19-11-22(34-39-19)25-32-31-24-20-4-2-3-5-21(20)26(33-35(24)25)38-14-18-7-6-17(13-30-18)23(36)10-16-8-9-27(28,29)12-16;1-27(28)9-11-34(12-10-27)26(36)17-7-8-18(29-14-17)15-38-25-21-6-4-3-5-20(21)23-30-31-24(35(23)32-25)22-13-19(16-37-2)39-33-22;1-13(29)14-7-8-15(23-10-14)11-31-22-18-6-4-3-5-17(18)20-24-25-21(28(20)26-22)19-9-16(12-30-2)32-27-19/h3-8,13-14,18H,9-12,15-16H2,1-2H3,(H,31,37);2-7,11,13,16H,8-10,12,14-15H2,1H3;3-8,13-14H,9-12,15-16H2,1-2H3;3-10H,11-12H2,1-2H3
• InChIKey: UBHHYTBTRYRGPZ-UHFFFAOYSA-N
• XLogP: 16.79
• TPSA: 485.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 40
• Rotatable Bonds: 31
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2042.07
LogP ≤ 5	16.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorocyclopentyl)-1-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]ethanone;N-(4-fluoro-4-methylcyclohexyl)-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide;(4-fluoro-4-methylpiperidin-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;1-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]ethanone?

The IUPAC name of 2-(3,3-difluorocyclopentyl)-1-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]ethanone;N-(4-fluoro-4-methylcyclohexyl)-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide;(4-fluoro-4-methylpiperidin-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;1-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]ethanone (CID 167670663) is 2-(3,3-difluorocyclopentyl)-1-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]ethanone;N-(4-fluoro-4-methylcyclohexyl)-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide;(4-fluoro-4-methylpiperidin-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;1-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]ethanone.

What is the SMILES notation for 2-(3,3-difluorocyclopentyl)-1-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]ethanone;N-(4-fluoro-4-methylcyclohexyl)-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide;(4-fluoro-4-methylpiperidin-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;1-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]ethanone?

The canonical SMILES for 2-(3,3-difluorocyclopentyl)-1-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]ethanone;N-(4-fluoro-4-methylcyclohexyl)-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide;(4-fluoro-4-methylpiperidin-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;1-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]ethanone is COCc1cc(-c2nnc3c4ccccc4c(OCc4ccc(C(=O)CC5CCC(F)(F)C5)cn4)nn23)no1.COCc1cc(-c2nnc3c4ccccc4c(OCc4ccc(C(=O)N5CCC(C)(F)CC5)cn4)nn23)no1.COCc1cc(-c2nnc3c4ccccc4c(OCc4ccc(C(=O)NC5CCC(C)(F)CC5)cn4)nn23)no1.COCc1cc(-c2nnc3c4ccccc4c(OCc4ccc(C(C)=O)cn4)nn23)no1.

What is the InChIKey of 2-(3,3-difluorocyclopentyl)-1-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]ethanone;N-(4-fluoro-4-methylcyclohexyl)-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide;(4-fluoro-4-methylpiperidin-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;1-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]ethanone?

The InChIKey is UBHHYTBTRYRGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O4.C27H24F2N6O4.C27H26FN7O4.C22H18N6O4/c1-28(29)11-9-18(10-12-28)31-26(37)17-7-8-19(30-14-17)15-39-27-22-6-4-3-5-21(22)24-32-33-25(36(24)34-27)23-13-20(16-38-2)40-35-23;1-37-15-19-11-22(34-39-19)25-32-31-24-20-4-2-3-5-21(20)26(33-35(24)25)38-14-18-7-6-17(13-30-18)23(36)10-16-8-9-27(28,29)12-16;1-27(28)9-11-34(12-10-27)26(36)17-7-8-18(29-14-17)15-38-25-21-6-4-3-5-20(21)23-30-31-24(35(23)32-25)22-13-19(16-37-2)39-33-22;1-13(29)14-7-8-15(23-10-14)11-31-22-18-6-4-3-5-17(18)20-24-25-21(28(20)26-22)19-9-16(12-30-2)32-27-19/h3-8,13-14,18H,9-12,15-16H2,1-2H3,(H,31,37);2-7,11,13,16H,8-10,12,14-15H2,1H3;3-8,13-14H,9-12,15-16H2,1-2H3;3-10H,11-12H2,1-2H3.

What are the key properties of 2-(3,3-difluorocyclopentyl)-1-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]ethanone;N-(4-fluoro-4-methylcyclohexyl)-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide;(4-fluoro-4-methylpiperidin-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;1-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]ethanone?

2-(3,3-difluorocyclopentyl)-1-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]ethanone;N-(4-fluoro-4-methylcyclohexyl)-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide;(4-fluoro-4-methylpiperidin-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;1-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]ethanone has a molecular weight of 2042.07 g/mol, XLogP of 16.79, 31 rotatable bonds, 1 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,3-difluorocyclopentyl)-1-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]ethanone;N-(4-fluoro-4-methylcyclohexyl)-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide;(4-fluoro-4-methylpiperidin-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;1-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]ethanone is sourced from PubChem (CID 167670663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).