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

C36H39F3N10O4 — CID 156566473

IUPAC(1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16,25-dicarboxamide
SMILESCc1ncc(-c2cc3c(C(N)=O)nn4c3c(n2)CCCCCCC(=O)N(C)C[C@@]23C[C@@H](C(=O)Nc5nc(C(F)(F)F)ccc5C)N(C(=O)C4)[C@@H]2C3)cn1
InChIInChI=1S/C36H39F3N10O4/c1-19-10-11-26(36(37,38)39)44-33(19)45-34(53)25-13-35-14-27(35)49(25)29(51)17-48-31-22(30(46-48)32(40)52)12-24(21-15-41-20(2)42-16-21)43-23(31)8-6-4-5-7-9-28(50)47(3)18-35/h10-12,15-16,25,27H,4-9,13-14,17-18H2,1-3H3,(H2,40,52)(H,44,45,53)/t25-,27+,35-/m0/s1
InChIKeyWWKRAOVRUWQZAS-XLFBXBKGSA-N
MW732.77 g/mol
LogP3.98
Rot. Bonds4

About (1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[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-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16,25-dicarboxamide (PubChem CID 156566473) has the molecular formula C36H39F3N10O4 and a molecular weight of 732.77 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-3,12,17,18,21-pentazapentacyclo[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-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16,25-dicarboxamide
PubChem CID156566473
Molecular FormulaC36H39F3N10O4
Molecular Weight732.77 g/mol
Exact Mass732.31
IUPAC Name(1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16,25-dicarboxamide
SMILESCc1ncc(-c2cc3c(C(N)=O)nn4c3c(n2)CCCCCCC(=O)N(C)C[C@@]23C[C@@H](C(=O)Nc5nc(C(F)(F)F)ccc5C)N(C(=O)C4)[C@@H]2C3)cn1
InChIInChI=1S/C36H39F3N10O4/c1-19-10-11-26(36(37,38)39)44-33(19)45-34(53)25-13-35-14-27(35)49(25)29(51)17-48-31-22(30(46-48)32(40)52)12-24(21-15-41-20(2)42-16-21)43-23(31)8-6-4-5-7-9-28(50)47(3)18-35/h10-12,15-16,25,27H,4-9,13-14,17-18H2,1-3H3,(H2,40,52)(H,44,45,53)/t25-,27+,35-/m0/s1
InChIKeyWWKRAOVRUWQZAS-XLFBXBKGSA-N
XLogP3.98
TPSA182.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500732.77
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[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 (1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[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-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16,25-dicarboxamide (CID 156566473) is (1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[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-3,12,17,18,21-pentazapentacyclo[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-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16,25-dicarboxamide is Cc1ncc(-c2cc3c(C(N)=O)nn4c3c(n2)CCCCCCC(=O)N(C)C[C@@]23C[C@@H](C(=O)Nc5nc(C(F)(F)F)ccc5C)N(C(=O)C4)[C@@H]2C3)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-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16,25-dicarboxamide?
The InChIKey is WWKRAOVRUWQZAS-XLFBXBKGSA-N. The full InChI is InChI=1S/C36H39F3N10O4/c1-19-10-11-26(36(37,38)39)44-33(19)45-34(53)25-13-35-14-27(35)49(25)29(51)17-48-31-22(30(46-48)32(40)52)12-24(21-15-41-20(2)42-16-21)43-23(31)8-6-4-5-7-9-28(50)47(3)18-35/h10-12,15-16,25,27H,4-9,13-14,17-18H2,1-3H3,(H2,40,52)(H,44,45,53)/t25-,27+,35-/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-3,12,17,18,21-pentazapentacyclo[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-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16,25-dicarboxamide has a molecular weight of 732.77 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 10 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-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16,25-dicarboxamide is sourced from PubChem (CID 156566473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).