(1R,6Z,22R,25S)-16-acetyl-5,5-difluoro-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-9-oxa-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-6,11(26),12,14,16-pentaene-25-carboxamide

C36H33F5N8O5 — CID 153306936

About (1R,6Z,22R,25S)-16-acetyl-5,5-difluoro-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-9-oxa-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-6,11(26),12,14,16-pentaene-25-carboxamide

(1R,6Z,22R,25S)-16-acetyl-5,5-difluoro-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-9-oxa-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-6,11(26),12,14,16-pentaene-25-carboxamide (PubChem CID 153306936) has the molecular formula C36H33F5N8O5 and a molecular weight of 752.70 g/mol. Its IUPAC name is (1R,6Z,22R,25S)-16-acetyl-5,5-difluoro-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-9-oxa-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-6,11(26),12,14,16-pentaene-25-carboxamide.

Molecular Properties

• Compound Name: (1R,6Z,22R,25S)-16-acetyl-5,5-difluoro-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-9-oxa-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-6,11(26),12,14,16-pentaene-25-carboxamide
• PubChem CID: 153306936
• Molecular Formula: C36H33F5N8O5
• Molecular Weight: 752.70 g/mol
• Exact Mass: 752.25
• IUPAC Name: (1R,6Z,22R,25S)-16-acetyl-5,5-difluoro-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-9-oxa-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-6,11(26),12,14,16-pentaene-25-carboxamide
• SMILES: CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)COC/C=C\C(F)(F)C(=O)NC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
• InChI: InChI=1S/C36H33F5N8O5/c1-18-5-6-26(36(39,40)41)45-31(18)46-32(52)25-11-34-12-27(34)49(25)28(51)15-48-30-22(16-54-8-4-7-35(37,38)33(53)44-17-34)9-21(23-13-42-20(3)43-14-23)10-24(30)29(47-48)19(2)50/h4-7,9-10,13-14,25,27H,8,11-12,15-17H2,1-3H3,(H,44,53)(H,45,46,52)/b7-4-/t25-,27+,34-/m0/s1
• InChIKey: YSFZNXZPRKLALL-YVGGCLGJSA-N
• XLogP: 4.56
• TPSA: 161.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	752.70
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,6Z,22R,25S)-16-acetyl-5,5-difluoro-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-9-oxa-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-6,11(26),12,14,16-pentaene-25-carboxamide?

The IUPAC name of (1R,6Z,22R,25S)-16-acetyl-5,5-difluoro-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-9-oxa-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-6,11(26),12,14,16-pentaene-25-carboxamide (CID 153306936) is (1R,6Z,22R,25S)-16-acetyl-5,5-difluoro-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-9-oxa-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-6,11(26),12,14,16-pentaene-25-carboxamide.

What is the SMILES notation for (1R,6Z,22R,25S)-16-acetyl-5,5-difluoro-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-9-oxa-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-6,11(26),12,14,16-pentaene-25-carboxamide?

The canonical SMILES for (1R,6Z,22R,25S)-16-acetyl-5,5-difluoro-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-9-oxa-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-6,11(26),12,14,16-pentaene-25-carboxamide is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)COC/C=C\C(F)(F)C(=O)NC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.

What is the InChIKey of (1R,6Z,22R,25S)-16-acetyl-5,5-difluoro-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-9-oxa-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-6,11(26),12,14,16-pentaene-25-carboxamide?

The InChIKey is YSFZNXZPRKLALL-YVGGCLGJSA-N. The full InChI is InChI=1S/C36H33F5N8O5/c1-18-5-6-26(36(39,40)41)45-31(18)46-32(52)25-11-34-12-27(34)49(25)28(51)15-48-30-22(16-54-8-4-7-35(37,38)33(53)44-17-34)9-21(23-13-42-20(3)43-14-23)10-24(30)29(47-48)19(2)50/h4-7,9-10,13-14,25,27H,8,11-12,15-17H2,1-3H3,(H,44,53)(H,45,46,52)/b7-4-/t25-,27+,34-/m0/s1.

What are the key properties of (1R,6Z,22R,25S)-16-acetyl-5,5-difluoro-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-9-oxa-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-6,11(26),12,14,16-pentaene-25-carboxamide?

(1R,6Z,22R,25S)-16-acetyl-5,5-difluoro-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-9-oxa-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-6,11(26),12,14,16-pentaene-25-carboxamide has a molecular weight of 752.70 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,6Z,22R,25S)-16-acetyl-5,5-difluoro-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-9-oxa-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-6,11(26),12,14,16-pentaene-25-carboxamide is sourced from PubChem (CID 153306936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).