1-[(8R,22Z)-2,2,32-trifluoro-8,20-dimethyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-17-yl]cyclopropane-1-carbonitrile

C33H37F3N6O — CID 169313231

IUPAC1-[(8R,22Z)-2,2,32-trifluoro-8,20-dimethyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-17-yl]cyclopropane-1-carbonitrile
SMILESCC1C/C=C\CCCN2CCC(CC2)C(F)(F)c2cccc(c2F)[C@@H](C)Nc2ncnc3c2cc(C2(C#N)CC2)c(=O)n31
InChIInChI=1S/C33H37F3N6O/c1-21-8-5-3-4-6-15-41-16-11-23(12-17-41)33(35,36)26-10-7-9-24(28(26)34)22(2)40-29-25-18-27(32(19-37)13-14-32)31(43)42(21)30(25)39-20-38-29/h3,5,7,9-10,18,20-23H,4,6,8,11-17H2,1-2H3,(H,38,39,40)/b5-3-/t21?,22-/m1/s1
InChIKeyCORCGKXDSJJEHD-WWVSFHEXSA-N
MW590.69 g/mol
LogP6.76
Rot. Bonds1

About 1-[(8R,22Z)-2,2,32-trifluoro-8,20-dimethyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-17-yl]cyclopropane-1-carbonitrile

1-[(8R,22Z)-2,2,32-trifluoro-8,20-dimethyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-17-yl]cyclopropane-1-carbonitrile (PubChem CID 169313231) has the molecular formula C33H37F3N6O and a molecular weight of 590.69 g/mol. Its IUPAC name is 1-[(8R,22Z)-2,2,32-trifluoro-8,20-dimethyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-17-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[(8R,22Z)-2,2,32-trifluoro-8,20-dimethyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-17-yl]cyclopropane-1-carbonitrile
PubChem CID169313231
Molecular FormulaC33H37F3N6O
Molecular Weight590.69 g/mol
Exact Mass590.30
IUPAC Name1-[(8R,22Z)-2,2,32-trifluoro-8,20-dimethyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-17-yl]cyclopropane-1-carbonitrile
SMILESCC1C/C=C\CCCN2CCC(CC2)C(F)(F)c2cccc(c2F)[C@@H](C)Nc2ncnc3c2cc(C2(C#N)CC2)c(=O)n31
InChIInChI=1S/C33H37F3N6O/c1-21-8-5-3-4-6-15-41-16-11-23(12-17-41)33(35,36)26-10-7-9-24(28(26)34)22(2)40-29-25-18-27(32(19-37)13-14-32)31(43)42(21)30(25)39-20-38-29/h3,5,7,9-10,18,20-23H,4,6,8,11-17H2,1-2H3,(H,38,39,40)/b5-3-/t21?,22-/m1/s1
InChIKeyCORCGKXDSJJEHD-WWVSFHEXSA-N
XLogP6.76
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.69
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(8R,22Z)-2,2,32-trifluoro-8,20-dimethyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-17-yl]cyclopropane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(8R,22Z)-2,2,32-trifluoro-8,20-dimethyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-17-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[(8R,22Z)-2,2,32-trifluoro-8,20-dimethyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-17-yl]cyclopropane-1-carbonitrile (CID 169313231) is 1-[(8R,22Z)-2,2,32-trifluoro-8,20-dimethyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-17-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[(8R,22Z)-2,2,32-trifluoro-8,20-dimethyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-17-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[(8R,22Z)-2,2,32-trifluoro-8,20-dimethyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-17-yl]cyclopropane-1-carbonitrile is CC1C/C=C\CCCN2CCC(CC2)C(F)(F)c2cccc(c2F)[C@@H](C)Nc2ncnc3c2cc(C2(C#N)CC2)c(=O)n31.
What is the InChIKey of 1-[(8R,22Z)-2,2,32-trifluoro-8,20-dimethyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-17-yl]cyclopropane-1-carbonitrile?
The InChIKey is CORCGKXDSJJEHD-WWVSFHEXSA-N. The full InChI is InChI=1S/C33H37F3N6O/c1-21-8-5-3-4-6-15-41-16-11-23(12-17-41)33(35,36)26-10-7-9-24(28(26)34)22(2)40-29-25-18-27(32(19-37)13-14-32)31(43)42(21)30(25)39-20-38-29/h3,5,7,9-10,18,20-23H,4,6,8,11-17H2,1-2H3,(H,38,39,40)/b5-3-/t21?,22-/m1/s1.
What are the key properties of 1-[(8R,22Z)-2,2,32-trifluoro-8,20-dimethyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-17-yl]cyclopropane-1-carbonitrile?
1-[(8R,22Z)-2,2,32-trifluoro-8,20-dimethyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-17-yl]cyclopropane-1-carbonitrile has a molecular weight of 590.69 g/mol, XLogP of 6.76, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8R,22Z)-2,2,32-trifluoro-8,20-dimethyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-17-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 169313231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).