(1R,8E,22R,25S)-16-cyano-13-(2-methylpyrimidin-5-yl)-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-8,11(26),12,14,16-pentaene-25-carboxamide

C36H34F3N9O3 — CID 153306691

IUPAC(1R,8E,22R,25S)-16-cyano-13-(2-methylpyrimidin-5-yl)-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-8,11(26),12,14,16-pentaene-25-carboxamide
SMILESCc1ncc(-c2cc3c4c(c2)c(C#N)nn4CC(=O)N2[C@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)C[C@@]4(CNC(=O)CCC/C=C/C3)C[C@@H]24)cn1
InChIInChI=1S/C36H34F3N9O3/c1-20-9-10-28(36(37,38)39)44-33(20)45-34(51)27-13-35-14-29(35)48(27)31(50)18-47-32-22(7-5-3-4-6-8-30(49)43-19-35)11-23(12-25(32)26(15-40)46-47)24-16-41-21(2)42-17-24/h3,5,9-12,16-17,27,29H,4,6-8,13-14,18-19H2,1-2H3,(H,43,49)(H,44,45,51)/b5-3+/t27-,29+,35-/m0/s1
InChIKeyYFASSTYBUYXCNO-CBGHDAIESA-N
MW697.72 g/mol
LogP4.79
Rot. Bonds3

About (1R,8E,22R,25S)-16-cyano-13-(2-methylpyrimidin-5-yl)-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-8,11(26),12,14,16-pentaene-25-carboxamide

(1R,8E,22R,25S)-16-cyano-13-(2-methylpyrimidin-5-yl)-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-8,11(26),12,14,16-pentaene-25-carboxamide (PubChem CID 153306691) has the molecular formula C36H34F3N9O3 and a molecular weight of 697.72 g/mol. Its IUPAC name is (1R,8E,22R,25S)-16-cyano-13-(2-methylpyrimidin-5-yl)-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-8,11(26),12,14,16-pentaene-25-carboxamide.

Molecular Properties

Compound Name(1R,8E,22R,25S)-16-cyano-13-(2-methylpyrimidin-5-yl)-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-8,11(26),12,14,16-pentaene-25-carboxamide
PubChem CID153306691
Molecular FormulaC36H34F3N9O3
Molecular Weight697.72 g/mol
Exact Mass697.27
IUPAC Name(1R,8E,22R,25S)-16-cyano-13-(2-methylpyrimidin-5-yl)-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-8,11(26),12,14,16-pentaene-25-carboxamide
SMILESCc1ncc(-c2cc3c4c(c2)c(C#N)nn4CC(=O)N2[C@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)C[C@@]4(CNC(=O)CCC/C=C/C3)C[C@@H]24)cn1
InChIInChI=1S/C36H34F3N9O3/c1-20-9-10-28(36(37,38)39)44-33(20)45-34(51)27-13-35-14-29(35)48(27)31(50)18-47-32-22(7-5-3-4-6-8-30(49)43-19-35)11-23(12-25(32)26(15-40)46-47)24-16-41-21(2)42-17-24/h3,5,9-12,16-17,27,29H,4,6-8,13-14,18-19H2,1-2H3,(H,43,49)(H,44,45,51)/b5-3+/t27-,29+,35-/m0/s1
InChIKeyYFASSTYBUYXCNO-CBGHDAIESA-N
XLogP4.79
TPSA158.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.72
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,8E,22R,25S)-16-cyano-13-(2-methylpyrimidin-5-yl)-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-8,11(26),12,14,16-pentaene-25-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,8E,22R,25S)-16-cyano-13-(2-methylpyrimidin-5-yl)-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-8,11(26),12,14,16-pentaene-25-carboxamide?
The IUPAC name of (1R,8E,22R,25S)-16-cyano-13-(2-methylpyrimidin-5-yl)-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-8,11(26),12,14,16-pentaene-25-carboxamide (CID 153306691) is (1R,8E,22R,25S)-16-cyano-13-(2-methylpyrimidin-5-yl)-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-8,11(26),12,14,16-pentaene-25-carboxamide.
What is the SMILES notation for (1R,8E,22R,25S)-16-cyano-13-(2-methylpyrimidin-5-yl)-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-8,11(26),12,14,16-pentaene-25-carboxamide?
The canonical SMILES for (1R,8E,22R,25S)-16-cyano-13-(2-methylpyrimidin-5-yl)-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-8,11(26),12,14,16-pentaene-25-carboxamide is Cc1ncc(-c2cc3c4c(c2)c(C#N)nn4CC(=O)N2[C@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)C[C@@]4(CNC(=O)CCC/C=C/C3)C[C@@H]24)cn1.
What is the InChIKey of (1R,8E,22R,25S)-16-cyano-13-(2-methylpyrimidin-5-yl)-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-8,11(26),12,14,16-pentaene-25-carboxamide?
The InChIKey is YFASSTYBUYXCNO-CBGHDAIESA-N. The full InChI is InChI=1S/C36H34F3N9O3/c1-20-9-10-28(36(37,38)39)44-33(20)45-34(51)27-13-35-14-29(35)48(27)31(50)18-47-32-22(7-5-3-4-6-8-30(49)43-19-35)11-23(12-25(32)26(15-40)46-47)24-16-41-21(2)42-17-24/h3,5,9-12,16-17,27,29H,4,6-8,13-14,18-19H2,1-2H3,(H,43,49)(H,44,45,51)/b5-3+/t27-,29+,35-/m0/s1.
What are the key properties of (1R,8E,22R,25S)-16-cyano-13-(2-methylpyrimidin-5-yl)-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-8,11(26),12,14,16-pentaene-25-carboxamide?
(1R,8E,22R,25S)-16-cyano-13-(2-methylpyrimidin-5-yl)-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-8,11(26),12,14,16-pentaene-25-carboxamide has a molecular weight of 697.72 g/mol, XLogP of 4.79, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8E,22R,25S)-16-cyano-13-(2-methylpyrimidin-5-yl)-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-8,11(26),12,14,16-pentaene-25-carboxamide is sourced from PubChem (CID 153306691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).