(1R,22R,25S)-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

C36H38F3N9O4 — CID 153306546

IUPAC(1R,22R,25S)-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
SMILESCc1ncc(-c2cc3c4c(c2)c(C(N)=O)nn4CC(=O)N2[C@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)C[C@@]4(CNC(=O)CCCCCC3)C[C@@H]24)cn1
InChIInChI=1S/C36H38F3N9O4/c1-19-9-10-26(36(37,38)39)44-33(19)45-34(52)25-13-35-14-27(35)48(25)29(50)17-47-31-21(7-5-3-4-6-8-28(49)43-18-35)11-22(23-15-41-20(2)42-16-23)12-24(31)30(46-47)32(40)51/h9-12,15-16,25,27H,3-8,13-14,17-18H2,1-2H3,(H2,40,51)(H,43,49)(H,44,45,52)/t25-,27+,35-/m0/s1
InChIKeyDZPQBONECUSZQC-XLFBXBKGSA-N
MW717.75 g/mol
LogP4.24
Rot. Bonds4

About (1R,22R,25S)-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)-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 153306546) has the molecular formula C36H38F3N9O4 and a molecular weight of 717.75 g/mol. Its IUPAC name is (1R,22R,25S)-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)-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 CID153306546
Molecular FormulaC36H38F3N9O4
Molecular Weight717.75 g/mol
Exact Mass717.30
IUPAC Name(1R,22R,25S)-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
SMILESCc1ncc(-c2cc3c4c(c2)c(C(N)=O)nn4CC(=O)N2[C@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)C[C@@]4(CNC(=O)CCCCCC3)C[C@@H]24)cn1
InChIInChI=1S/C36H38F3N9O4/c1-19-9-10-26(36(37,38)39)44-33(19)45-34(52)25-13-35-14-27(35)48(25)29(50)17-47-31-21(7-5-3-4-6-8-28(49)43-18-35)11-22(23-15-41-20(2)42-16-23)12-24(31)30(46-47)32(40)51/h9-12,15-16,25,27H,3-8,13-14,17-18H2,1-2H3,(H2,40,51)(H,43,49)(H,44,45,52)/t25-,27+,35-/m0/s1
InChIKeyDZPQBONECUSZQC-XLFBXBKGSA-N
XLogP4.24
TPSA178.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.75
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (1R,22R,25S)-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 with MolForge

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CID 137652748

Frequently Asked Questions

What is the IUPAC name of (1R,22R,25S)-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)-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 153306546) is (1R,22R,25S)-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)-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)-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(CNC(=O)CCCCCC3)C[C@@H]24)cn1.
What is the InChIKey of (1R,22R,25S)-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 DZPQBONECUSZQC-XLFBXBKGSA-N. The full InChI is InChI=1S/C36H38F3N9O4/c1-19-9-10-26(36(37,38)39)44-33(19)45-34(52)25-13-35-14-27(35)48(25)29(50)17-47-31-21(7-5-3-4-6-8-28(49)43-18-35)11-22(23-15-41-20(2)42-16-23)12-24(31)30(46-47)32(40)51/h9-12,15-16,25,27H,3-8,13-14,17-18H2,1-2H3,(H2,40,51)(H,43,49)(H,44,45,52)/t25-,27+,35-/m0/s1.
What are the key properties of (1R,22R,25S)-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)-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 717.75 g/mol, XLogP of 4.24, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,22R,25S)-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 153306546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).