2-[4-(4,5-difluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone

C25H25F2N5O2 — CID 118274325

About 2-[4-(4,5-difluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone

2-[4-(4,5-difluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone (PubChem CID 118274325) has the molecular formula C25H25F2N5O2 and a molecular weight of 465.50 g/mol. Its IUPAC name is 2-[4-(4,5-difluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[4-(4,5-difluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone
• PubChem CID: 118274325
• Molecular Formula: C25H25F2N5O2
• Molecular Weight: 465.50 g/mol
• Exact Mass: 465.20
• IUPAC Name: 2-[4-(4,5-difluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone
• SMILES: CN1Cc2c(C3=CCN(CC(=O)N4CC(O)C4)CC3)[nH]c3nccc(c23)-c2cc(F)c(F)cc21
• InChI: InChI=1S/C25H25F2N5O2/c1-30-12-18-23-16(17-8-19(26)20(27)9-21(17)30)2-5-28-25(23)29-24(18)14-3-6-31(7-4-14)13-22(34)32-10-15(33)11-32/h2-3,5,8-9,15,33H,4,6-7,10-13H2,1H3,(H,28,29)
• InChIKey: ZEEPXWQEKREJRP-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 75.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.50
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,5-difluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone?

The IUPAC name of 2-[4-(4,5-difluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone (CID 118274325) is 2-[4-(4,5-difluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone.

What is the SMILES notation for 2-[4-(4,5-difluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone?

The canonical SMILES for 2-[4-(4,5-difluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone is CN1Cc2c(C3=CCN(CC(=O)N4CC(O)C4)CC3)[nH]c3nccc(c23)-c2cc(F)c(F)cc21.

What is the InChIKey of 2-[4-(4,5-difluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone?

The InChIKey is ZEEPXWQEKREJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O2/c1-30-12-18-23-16(17-8-19(26)20(27)9-21(17)30)2-5-28-25(23)29-24(18)14-3-6-31(7-4-14)13-22(34)32-10-15(33)11-32/h2-3,5,8-9,15,33H,4,6-7,10-13H2,1H3,(H,28,29).

What are the key properties of 2-[4-(4,5-difluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone?

2-[4-(4,5-difluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone has a molecular weight of 465.50 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4,5-difluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone is sourced from PubChem (CID 118274325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).