(1R,5E,26S)-17-cyano-24-methyl-14-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-5,12(27),13,15,17-pentaene-26-carboxamide

C38H39F3N8O3 — CID 156566498

IUPAC(1R,5E,26S)-17-cyano-24-methyl-14-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-5,12(27),13,15,17-pentaene-26-carboxamide
SMILESCc1ncc(-c2cc3c4c(c2)c(C#N)nn4CC(=O)N2C4C(C)[C@]4(COC/C=C/CCCCC3)C[C@H]2C(=O)Nc2nc(C(F)(F)F)ccc2C)cn1
InChIInChI=1S/C38H39F3N8O3/c1-22-11-12-31(38(39,40)41)45-35(22)46-36(51)30-16-37-21-52-13-9-7-5-4-6-8-10-25-14-26(27-18-43-24(3)44-19-27)15-28-29(17-42)47-48(33(25)28)20-32(50)49(30)34(37)23(37)2/h7,9,11-12,14-15,18-19,23,30,34H,4-6,8,10,13,16,20-21H2,1-3H3,(H,45,46,51)/b9-7+/t23?,30-,34?,37+/m0/s1
InChIKeyWFHQHUAQCNLBFI-YOEQLKSXSA-N
MW712.78 g/mol
LogP6.33
Rot. Bonds3

About (1R,5E,26S)-17-cyano-24-methyl-14-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-5,12(27),13,15,17-pentaene-26-carboxamide

(1R,5E,26S)-17-cyano-24-methyl-14-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-5,12(27),13,15,17-pentaene-26-carboxamide (PubChem CID 156566498) has the molecular formula C38H39F3N8O3 and a molecular weight of 712.78 g/mol. Its IUPAC name is (1R,5E,26S)-17-cyano-24-methyl-14-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-5,12(27),13,15,17-pentaene-26-carboxamide.

Molecular Properties

Compound Name(1R,5E,26S)-17-cyano-24-methyl-14-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-5,12(27),13,15,17-pentaene-26-carboxamide
PubChem CID156566498
Molecular FormulaC38H39F3N8O3
Molecular Weight712.78 g/mol
Exact Mass712.31
IUPAC Name(1R,5E,26S)-17-cyano-24-methyl-14-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-5,12(27),13,15,17-pentaene-26-carboxamide
SMILESCc1ncc(-c2cc3c4c(c2)c(C#N)nn4CC(=O)N2C4C(C)[C@]4(COC/C=C/CCCCC3)C[C@H]2C(=O)Nc2nc(C(F)(F)F)ccc2C)cn1
InChIInChI=1S/C38H39F3N8O3/c1-22-11-12-31(38(39,40)41)45-35(22)46-36(51)30-16-37-21-52-13-9-7-5-4-6-8-10-25-14-26(27-18-43-24(3)44-19-27)15-28-29(17-42)47-48(33(25)28)20-32(50)49(30)34(37)23(37)2/h7,9,11-12,14-15,18-19,23,30,34H,4-6,8,10,13,16,20-21H2,1-3H3,(H,45,46,51)/b9-7+/t23?,30-,34?,37+/m0/s1
InChIKeyWFHQHUAQCNLBFI-YOEQLKSXSA-N
XLogP6.33
TPSA138.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.78
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,5E,26S)-17-cyano-24-methyl-14-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-5,12(27),13,15,17-pentaene-26-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5E,26S)-17-cyano-24-methyl-14-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-5,12(27),13,15,17-pentaene-26-carboxamide?
The IUPAC name of (1R,5E,26S)-17-cyano-24-methyl-14-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-5,12(27),13,15,17-pentaene-26-carboxamide (CID 156566498) is (1R,5E,26S)-17-cyano-24-methyl-14-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-5,12(27),13,15,17-pentaene-26-carboxamide.
What is the SMILES notation for (1R,5E,26S)-17-cyano-24-methyl-14-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-5,12(27),13,15,17-pentaene-26-carboxamide?
The canonical SMILES for (1R,5E,26S)-17-cyano-24-methyl-14-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-5,12(27),13,15,17-pentaene-26-carboxamide is Cc1ncc(-c2cc3c4c(c2)c(C#N)nn4CC(=O)N2C4C(C)[C@]4(COC/C=C/CCCCC3)C[C@H]2C(=O)Nc2nc(C(F)(F)F)ccc2C)cn1.
What is the InChIKey of (1R,5E,26S)-17-cyano-24-methyl-14-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-5,12(27),13,15,17-pentaene-26-carboxamide?
The InChIKey is WFHQHUAQCNLBFI-YOEQLKSXSA-N. The full InChI is InChI=1S/C38H39F3N8O3/c1-22-11-12-31(38(39,40)41)45-35(22)46-36(51)30-16-37-21-52-13-9-7-5-4-6-8-10-25-14-26(27-18-43-24(3)44-19-27)15-28-29(17-42)47-48(33(25)28)20-32(50)49(30)34(37)23(37)2/h7,9,11-12,14-15,18-19,23,30,34H,4-6,8,10,13,16,20-21H2,1-3H3,(H,45,46,51)/b9-7+/t23?,30-,34?,37+/m0/s1.
What are the key properties of (1R,5E,26S)-17-cyano-24-methyl-14-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-5,12(27),13,15,17-pentaene-26-carboxamide?
(1R,5E,26S)-17-cyano-24-methyl-14-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-5,12(27),13,15,17-pentaene-26-carboxamide has a molecular weight of 712.78 g/mol, XLogP of 6.33, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5E,26S)-17-cyano-24-methyl-14-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-5,12(27),13,15,17-pentaene-26-carboxamide is sourced from PubChem (CID 156566498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).