(1R,22R,25S)-16-acetyl-25-[2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetyl]-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione

C38H38F4N6O5 — CID 161194010

About (1R,22R,25S)-16-acetyl-25-[2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetyl]-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione

(1R,22R,25S)-16-acetyl-25-[2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetyl]-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione (PubChem CID 161194010) has the molecular formula C38H38F4N6O5 and a molecular weight of 734.75 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-25-[2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetyl]-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione.

Molecular Properties

• Compound Name: (1R,22R,25S)-16-acetyl-25-[2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetyl]-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
• PubChem CID: 161194010
• Molecular Formula: C38H38F4N6O5
• Molecular Weight: 734.75 g/mol
• Exact Mass: 734.28
• IUPAC Name: (1R,22R,25S)-16-acetyl-25-[2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetyl]-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
• SMILES: CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)Cc4cccc(OC(F)(F)F)c4F)N(C(=O)C2)[C@@H]1C3
• InChI: InChI=1S/C38H38F4N6O5/c1-21(49)35-27-13-25(26-17-43-22(2)44-18-26)12-24-8-5-3-4-6-11-32(51)45-20-37-15-28(48(31(37)16-37)33(52)19-47(46-35)36(24)27)29(50)14-23-9-7-10-30(34(23)39)53-38(40,41)42/h7,9-10,12-13,17-18,28,31H,3-6,8,11,14-16,19-20H2,1-2H3,(H,45,51)/t28-,31+,37-/m0/s1
• InChIKey: UUCIZGJAIDSXHJ-QIJQKDRQSA-N
• XLogP: 5.84
• TPSA: 136.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.75
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1R,22R,25S)-16-acetyl-25-[2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetyl]-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?

The IUPAC name of (1R,22R,25S)-16-acetyl-25-[2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetyl]-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione (CID 161194010) is (1R,22R,25S)-16-acetyl-25-[2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetyl]-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione.

What is the SMILES notation for (1R,22R,25S)-16-acetyl-25-[2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetyl]-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?

The canonical SMILES for (1R,22R,25S)-16-acetyl-25-[2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetyl]-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)Cc4cccc(OC(F)(F)F)c4F)N(C(=O)C2)[C@@H]1C3.

What is the InChIKey of (1R,22R,25S)-16-acetyl-25-[2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetyl]-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?

The InChIKey is UUCIZGJAIDSXHJ-QIJQKDRQSA-N. The full InChI is InChI=1S/C38H38F4N6O5/c1-21(49)35-27-13-25(26-17-43-22(2)44-18-26)12-24-8-5-3-4-6-11-32(51)45-20-37-15-28(48(31(37)16-37)33(52)19-47(46-35)36(24)27)29(50)14-23-9-7-10-30(34(23)39)53-38(40,41)42/h7,9-10,12-13,17-18,28,31H,3-6,8,11,14-16,19-20H2,1-2H3,(H,45,51)/t28-,31+,37-/m0/s1.

What are the key properties of (1R,22R,25S)-16-acetyl-25-[2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetyl]-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?

(1R,22R,25S)-16-acetyl-25-[2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetyl]-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione has a molecular weight of 734.75 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,22R,25S)-16-acetyl-25-[2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetyl]-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione is sourced from PubChem (CID 161194010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).