(1'R,22'R,25'S)-16'-acetyl-13'-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20'-oxospiro[1,3-dioxane-5,5'-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene]-25'-carboxamide

C40H45F3N8O5 — CID 170423788

About (1'R,22'R,25'S)-16'-acetyl-13'-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20'-oxospiro[1,3-dioxane-5,5'-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene]-25'-carboxamide

(1'R,22'R,25'S)-16'-acetyl-13'-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20'-oxospiro[1,3-dioxane-5,5'-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene]-25'-carboxamide (PubChem CID 170423788) has the molecular formula C40H45F3N8O5 and a molecular weight of 774.85 g/mol. Its IUPAC name is (1'R,22'R,25'S)-16'-acetyl-13'-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20'-oxospiro[1,3-dioxane-5,5'-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene]-25'-carboxamide.

Molecular Properties

• Compound Name: (1'R,22'R,25'S)-16'-acetyl-13'-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20'-oxospiro[1,3-dioxane-5,5'-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene]-25'-carboxamide
• PubChem CID: 170423788
• Molecular Formula: C40H45F3N8O5
• Molecular Weight: 774.85 g/mol
• Exact Mass: 774.35
• IUPAC Name: (1'R,22'R,25'S)-16'-acetyl-13'-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20'-oxospiro[1,3-dioxane-5,5'-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene]-25'-carboxamide
• SMILES: CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCC1(CNC[C@@]34C[C@@H](C(=O)Nc5nc(C(F)(F)F)ccc5C)N(C(=O)C2)[C@@H]3C4)COCOC1
• InChI: InChI=1S/C40H45F3N8O5/c1-23-8-9-31(40(41,42)43)47-36(23)48-37(54)30-13-39-14-32(39)51(30)33(53)17-50-35-26(7-5-4-6-10-38(18-44-19-39)20-55-22-56-21-38)11-27(28-15-45-25(3)46-16-28)12-29(35)34(49-50)24(2)52/h8-9,11-12,15-16,30,32,44H,4-7,10,13-14,17-22H2,1-3H3,(H,47,48,54)/t30-,32+,39-/m0/s1
• InChIKey: KBCSIYMBERQGRG-UWABNPABSA-N
• XLogP: 5.42
• TPSA: 153.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.85
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1'R,22'R,25'S)-16'-acetyl-13'-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20'-oxospiro[1,3-dioxane-5,5'-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene]-25'-carboxamide?

The IUPAC name of (1'R,22'R,25'S)-16'-acetyl-13'-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20'-oxospiro[1,3-dioxane-5,5'-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene]-25'-carboxamide (CID 170423788) is (1'R,22'R,25'S)-16'-acetyl-13'-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20'-oxospiro[1,3-dioxane-5,5'-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene]-25'-carboxamide.

What is the SMILES notation for (1'R,22'R,25'S)-16'-acetyl-13'-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20'-oxospiro[1,3-dioxane-5,5'-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene]-25'-carboxamide?

The canonical SMILES for (1'R,22'R,25'S)-16'-acetyl-13'-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20'-oxospiro[1,3-dioxane-5,5'-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene]-25'-carboxamide is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCC1(CNC[C@@]34C[C@@H](C(=O)Nc5nc(C(F)(F)F)ccc5C)N(C(=O)C2)[C@@H]3C4)COCOC1.

What is the InChIKey of (1'R,22'R,25'S)-16'-acetyl-13'-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20'-oxospiro[1,3-dioxane-5,5'-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene]-25'-carboxamide?

The InChIKey is KBCSIYMBERQGRG-UWABNPABSA-N. The full InChI is InChI=1S/C40H45F3N8O5/c1-23-8-9-31(40(41,42)43)47-36(23)48-37(54)30-13-39-14-32(39)51(30)33(53)17-50-35-26(7-5-4-6-10-38(18-44-19-39)20-55-22-56-21-38)11-27(28-15-45-25(3)46-16-28)12-29(35)34(49-50)24(2)52/h8-9,11-12,15-16,30,32,44H,4-7,10,13-14,17-22H2,1-3H3,(H,47,48,54)/t30-,32+,39-/m0/s1.

What are the key properties of (1'R,22'R,25'S)-16'-acetyl-13'-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20'-oxospiro[1,3-dioxane-5,5'-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene]-25'-carboxamide?

(1'R,22'R,25'S)-16'-acetyl-13'-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20'-oxospiro[1,3-dioxane-5,5'-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene]-25'-carboxamide has a molecular weight of 774.85 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,22'R,25'S)-16'-acetyl-13'-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20'-oxospiro[1,3-dioxane-5,5'-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene]-25'-carboxamide is sourced from PubChem (CID 170423788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).