2-[[(8S,17E)-10-(2,2-difluoroethyl)-13-[(2S)-1-hydroxypropan-2-yl]-3,5,8,23-tetramethyl-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

C28H33F2N9O3 — CID 172573207

About 2-[[(8S,17E)-10-(2,2-difluoroethyl)-13-[(2S)-1-hydroxypropan-2-yl]-3,5,8,23-tetramethyl-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-[[(8S,17E)-10-(2,2-difluoroethyl)-13-[(2S)-1-hydroxypropan-2-yl]-3,5,8,23-tetramethyl-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 172573207) has the molecular formula C28H33F2N9O3 and a molecular weight of 581.63 g/mol. Its IUPAC name is 2-[[(8S,17E)-10-(2,2-difluoroethyl)-13-[(2S)-1-hydroxypropan-2-yl]-3,5,8,23-tetramethyl-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-[[(8S,17E)-10-(2,2-difluoroethyl)-13-[(2S)-1-hydroxypropan-2-yl]-3,5,8,23-tetramethyl-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: 172573207
• Molecular Formula: C28H33F2N9O3
• Molecular Weight: 581.63 g/mol
• Exact Mass: 581.27
• IUPAC Name: 2-[[(8S,17E)-10-(2,2-difluoroethyl)-13-[(2S)-1-hydroxypropan-2-yl]-3,5,8,23-tetramethyl-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@@H](C)CO)c1CN(CC(F)F)C[C@H](C)O2
• InChI: InChI=1S/C28H33F2N9O3/c1-15(14-40)39-23-12-38(13-24(29)30)11-16(2)42-28-25(17(3)35-37(28)5)22-10-20-21(33-34-26(20)18(4)32-22)7-6-19(23)27(36-39)41-9-8-31/h6-7,10,15-16,24,40H,9,11-14H2,1-5H3,(H,33,34)/b7-6+/t15-,16-/m0/s1
• InChIKey: WWXCBQARBKAGHQ-MIVXPEEVSA-N
• XLogP: 3.65
• TPSA: 142.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.63
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[(8S,17E)-10-(2,2-difluoroethyl)-13-[(2S)-1-hydroxypropan-2-yl]-3,5,8,23-tetramethyl-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-[[(8S,17E)-10-(2,2-difluoroethyl)-13-[(2S)-1-hydroxypropan-2-yl]-3,5,8,23-tetramethyl-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 172573207) is 2-[[(8S,17E)-10-(2,2-difluoroethyl)-13-[(2S)-1-hydroxypropan-2-yl]-3,5,8,23-tetramethyl-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-[[(8S,17E)-10-(2,2-difluoroethyl)-13-[(2S)-1-hydroxypropan-2-yl]-3,5,8,23-tetramethyl-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-[[(8S,17E)-10-(2,2-difluoroethyl)-13-[(2S)-1-hydroxypropan-2-yl]-3,5,8,23-tetramethyl-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@@H](C)CO)c1CN(CC(F)F)C[C@H](C)O2.

What is the InChIKey of 2-[[(8S,17E)-10-(2,2-difluoroethyl)-13-[(2S)-1-hydroxypropan-2-yl]-3,5,8,23-tetramethyl-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 WWXCBQARBKAGHQ-MIVXPEEVSA-N. The full InChI is InChI=1S/C28H33F2N9O3/c1-15(14-40)39-23-12-38(13-24(29)30)11-16(2)42-28-25(17(3)35-37(28)5)22-10-20-21(33-34-26(20)18(4)32-22)7-6-19(23)27(36-39)41-9-8-31/h6-7,10,15-16,24,40H,9,11-14H2,1-5H3,(H,33,34)/b7-6+/t15-,16-/m0/s1.

What are the key properties of 2-[[(8S,17E)-10-(2,2-difluoroethyl)-13-[(2S)-1-hydroxypropan-2-yl]-3,5,8,23-tetramethyl-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-[[(8S,17E)-10-(2,2-difluoroethyl)-13-[(2S)-1-hydroxypropan-2-yl]-3,5,8,23-tetramethyl-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 581.63 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(8S,17E)-10-(2,2-difluoroethyl)-13-[(2S)-1-hydroxypropan-2-yl]-3,5,8,23-tetramethyl-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 172573207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).