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

C36H39F3N8O4 — CID 153306756

IUPAC(1S,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16,25-dicarboxamide
SMILESCc1ncc(-c2cc3c4c(c2)c(C(N)=O)nn4CC(=O)N2[C@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)C[C@@]4(COCCCCCCC3)C[C@@H]24)cn1
InChIInChI=1S/C36H39F3N8O4/c1-20-9-10-27(36(37,38)39)43-33(20)44-34(50)26-14-35-15-28(35)47(26)29(48)18-46-31-22(8-6-4-3-5-7-11-51-19-35)12-23(24-16-41-21(2)42-17-24)13-25(31)30(45-46)32(40)49/h9-10,12-13,16-17,26,28H,3-8,11,14-15,18-19H2,1-2H3,(H2,40,49)(H,43,44,50)/t26-,28+,35-/m0/s1
InChIKeyUQNQZXWDMKMPIG-SQCCVTMQSA-N
MW704.75 g/mol
LogP5.14
Rot. Bonds4

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

(1S,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16,25-dicarboxamide (PubChem CID 153306756) has the molecular formula C36H39F3N8O4 and a molecular weight of 704.75 g/mol. Its IUPAC name is (1S,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16,25-dicarboxamide.

Molecular Properties

Compound Name(1S,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16,25-dicarboxamide
PubChem CID153306756
Molecular FormulaC36H39F3N8O4
Molecular Weight704.75 g/mol
Exact Mass704.30
IUPAC Name(1S,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16,25-dicarboxamide
SMILESCc1ncc(-c2cc3c4c(c2)c(C(N)=O)nn4CC(=O)N2[C@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)C[C@@]4(COCCCCCCC3)C[C@@H]24)cn1
InChIInChI=1S/C36H39F3N8O4/c1-20-9-10-27(36(37,38)39)43-33(20)44-34(50)26-14-35-15-28(35)47(26)29(48)18-46-31-22(8-6-4-3-5-7-11-51-19-35)12-23(24-16-41-21(2)42-17-24)13-25(31)30(45-46)32(40)49/h9-10,12-13,16-17,26,28H,3-8,11,14-15,18-19H2,1-2H3,(H2,40,49)(H,43,44,50)/t26-,28+,35-/m0/s1
InChIKeyUQNQZXWDMKMPIG-SQCCVTMQSA-N
XLogP5.14
TPSA158.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.75
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (1S,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16,25-dicarboxamide?
The IUPAC name of (1S,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16,25-dicarboxamide (CID 153306756) is (1S,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-3-oxa-17,18,21-triazapentacyclo[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 (1S,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16,25-dicarboxamide?
The canonical SMILES for (1S,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-3-oxa-17,18,21-triazapentacyclo[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(COCCCCCCC3)C[C@@H]24)cn1.
What is the InChIKey of (1S,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16,25-dicarboxamide?
The InChIKey is UQNQZXWDMKMPIG-SQCCVTMQSA-N. The full InChI is InChI=1S/C36H39F3N8O4/c1-20-9-10-27(36(37,38)39)43-33(20)44-34(50)26-14-35-15-28(35)47(26)29(48)18-46-31-22(8-6-4-3-5-7-11-51-19-35)12-23(24-16-41-21(2)42-17-24)13-25(31)30(45-46)32(40)49/h9-10,12-13,16-17,26,28H,3-8,11,14-15,18-19H2,1-2H3,(H2,40,49)(H,43,44,50)/t26-,28+,35-/m0/s1.
What are the key properties of (1S,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16,25-dicarboxamide?
(1S,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16,25-dicarboxamide has a molecular weight of 704.75 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16,25-dicarboxamide is sourced from PubChem (CID 153306756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).