2-[[(8R,17E)-8-(difluoromethyl)-3,5,10,13,23-pentamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-15-yl]oxy]acetonitrile

C25H27F2N9O2 — CID 172572720

About 2-[[(8R,17E)-8-(difluoromethyl)-3,5,10,13,23-pentamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-15-yl]oxy]acetonitrile

2-[[(8R,17E)-8-(difluoromethyl)-3,5,10,13,23-pentamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-15-yl]oxy]acetonitrile (PubChem CID 172572720) has the molecular formula C25H27F2N9O2 and a molecular weight of 523.55 g/mol. Its IUPAC name is 2-[[(8R,17E)-8-(difluoromethyl)-3,5,10,13,23-pentamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-15-yl]oxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[[(8R,17E)-8-(difluoromethyl)-3,5,10,13,23-pentamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-15-yl]oxy]acetonitrile
• PubChem CID: 172572720
• Molecular Formula: C25H27F2N9O2
• Molecular Weight: 523.55 g/mol
• Exact Mass: 523.23
• IUPAC Name: 2-[[(8R,17E)-8-(difluoromethyl)-3,5,10,13,23-pentamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-15-yl]oxy]acetonitrile
• SMILES: Cc1nn(C)c2c1-c1cc3c([nH]nc3c(C)n1)/C=C/c1c(OCC#N)nn(C)c1CN(C)C[C@H](C(F)F)O2
• InChI: InChI=1S/C25H27F2N9O2/c1-13-21-18-10-16-17(30-31-22(16)14(2)29-18)7-6-15-19(35(4)33-24(15)37-9-8-28)11-34(3)12-20(23(26)27)38-25(21)36(5)32-13/h6-7,10,20,23H,9,11-12H2,1-5H3,(H,30,31)/b7-6+/t20-/m1/s1
• InChIKey: ISQKKPPVJCZGOE-ROUKRRSUSA-N
• XLogP: 3.24
• TPSA: 122.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.55
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[(8R,17E)-8-(difluoromethyl)-3,5,10,13,23-pentamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-15-yl]oxy]acetonitrile?

The IUPAC name of 2-[[(8R,17E)-8-(difluoromethyl)-3,5,10,13,23-pentamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-15-yl]oxy]acetonitrile (CID 172572720) is 2-[[(8R,17E)-8-(difluoromethyl)-3,5,10,13,23-pentamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-15-yl]oxy]acetonitrile.

What is the SMILES notation for 2-[[(8R,17E)-8-(difluoromethyl)-3,5,10,13,23-pentamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-15-yl]oxy]acetonitrile?

The canonical SMILES for 2-[[(8R,17E)-8-(difluoromethyl)-3,5,10,13,23-pentamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-15-yl]oxy]acetonitrile is Cc1nn(C)c2c1-c1cc3c([nH]nc3c(C)n1)/C=C/c1c(OCC#N)nn(C)c1CN(C)C[C@H](C(F)F)O2.

What is the InChIKey of 2-[[(8R,17E)-8-(difluoromethyl)-3,5,10,13,23-pentamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-15-yl]oxy]acetonitrile?

The InChIKey is ISQKKPPVJCZGOE-ROUKRRSUSA-N. The full InChI is InChI=1S/C25H27F2N9O2/c1-13-21-18-10-16-17(30-31-22(16)14(2)29-18)7-6-15-19(35(4)33-24(15)37-9-8-28)11-34(3)12-20(23(26)27)38-25(21)36(5)32-13/h6-7,10,20,23H,9,11-12H2,1-5H3,(H,30,31)/b7-6+/t20-/m1/s1.

What are the key properties of 2-[[(8R,17E)-8-(difluoromethyl)-3,5,10,13,23-pentamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-15-yl]oxy]acetonitrile?

2-[[(8R,17E)-8-(difluoromethyl)-3,5,10,13,23-pentamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-15-yl]oxy]acetonitrile has a molecular weight of 523.55 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(8R,17E)-8-(difluoromethyl)-3,5,10,13,23-pentamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-15-yl]oxy]acetonitrile is sourced from PubChem (CID 172572720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).