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

C37H40F3N9O4 — CID 153248007

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

(1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16,25-dicarboxamide (PubChem CID 153248007) has the molecular formula C37H40F3N9O4 and a molecular weight of 731.78 g/mol. Its IUPAC name is (1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16,25-dicarboxamide.

Molecular Properties

• Compound Name: (1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16,25-dicarboxamide
• PubChem CID: 153248007
• Molecular Formula: C37H40F3N9O4
• Molecular Weight: 731.78 g/mol
• Exact Mass: 731.32
• IUPAC Name: (1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16,25-dicarboxamide
• SMILES: Cc1ncc(-c2cc3c4c(c2)c(C(N)=O)nn4CC(=O)N2[C@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)C[C@]4(C[C@@H]24)CN(C)C(=O)CCCCCC3)cn1
• InChI: InChI=1S/C37H40F3N9O4/c1-20-10-11-27(37(38,39)40)44-34(20)45-35(53)26-14-36-15-28(36)49(26)30(51)18-48-32-22(8-6-4-5-7-9-29(50)47(3)19-36)12-23(24-16-42-21(2)43-17-24)13-25(32)31(46-48)33(41)52/h10-13,16-17,26,28H,4-9,14-15,18-19H2,1-3H3,(H2,41,52)(H,44,45,53)/t26-,28+,36-/m0/s1
• InChIKey: WSTKLCZLMBSVPE-FOYSLLOYSA-N
• XLogP: 4.59
• TPSA: 169.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	731.78
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16,25-dicarboxamide (CID 153248007) is (1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16,25-dicarboxamide.

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

The canonical SMILES for (1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16,25-dicarboxamide is Cc1ncc(-c2cc3c4c(c2)c(C(N)=O)nn4CC(=O)N2[C@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)C[C@]4(C[C@@H]24)CN(C)C(=O)CCCCCC3)cn1.

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

The InChIKey is WSTKLCZLMBSVPE-FOYSLLOYSA-N. The full InChI is InChI=1S/C37H40F3N9O4/c1-20-10-11-27(37(38,39)40)44-34(20)45-35(53)26-14-36-15-28(36)49(26)30(51)18-48-32-22(8-6-4-5-7-9-29(50)47(3)19-36)12-23(24-16-42-21(2)43-17-24)13-25(32)31(46-48)33(41)52/h10-13,16-17,26,28H,4-9,14-15,18-19H2,1-3H3,(H2,41,52)(H,44,45,53)/t26-,28+,36-/m0/s1.

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

(1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16,25-dicarboxamide has a molecular weight of 731.78 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16,25-dicarboxamide is sourced from PubChem (CID 153248007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).