1-[(8R)-2,2,32-trifluoro-8,22-dimethyl-18,21-dioxo-9,11,13,19,22,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile

C32H36F3N7O2 — CID 169313257

IUPAC1-[(8R)-2,2,32-trifluoro-8,22-dimethyl-18,21-dioxo-9,11,13,19,22,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile
SMILESC[C@H]1Nc2ncnc3c2cc(C2(C#N)CC2)c(=O)n3CC(=O)N(C)CCCCN2CCC(CC2)C(F)(F)c2cccc1c2F
InChIInChI=1S/C32H36F3N7O2/c1-20-22-6-5-7-24(27(22)33)32(34,35)21-8-14-41(15-9-21)13-4-3-12-40(2)26(43)17-42-29-23(28(39-20)37-19-38-29)16-25(30(42)44)31(18-36)10-11-31/h5-7,16,19-21H,3-4,8-15,17H2,1-2H3,(H,37,38,39)/t20-/m1/s1
InChIKeyCFDMNNBIHUVMSX-HXUWFJFHSA-N
MW607.68 g/mol
LogP4.71
Rot. Bonds1

About 1-[(8R)-2,2,32-trifluoro-8,22-dimethyl-18,21-dioxo-9,11,13,19,22,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile

1-[(8R)-2,2,32-trifluoro-8,22-dimethyl-18,21-dioxo-9,11,13,19,22,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile (PubChem CID 169313257) has the molecular formula C32H36F3N7O2 and a molecular weight of 607.68 g/mol. Its IUPAC name is 1-[(8R)-2,2,32-trifluoro-8,22-dimethyl-18,21-dioxo-9,11,13,19,22,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[(8R)-2,2,32-trifluoro-8,22-dimethyl-18,21-dioxo-9,11,13,19,22,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile
PubChem CID169313257
Molecular FormulaC32H36F3N7O2
Molecular Weight607.68 g/mol
Exact Mass607.29
IUPAC Name1-[(8R)-2,2,32-trifluoro-8,22-dimethyl-18,21-dioxo-9,11,13,19,22,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile
SMILESC[C@H]1Nc2ncnc3c2cc(C2(C#N)CC2)c(=O)n3CC(=O)N(C)CCCCN2CCC(CC2)C(F)(F)c2cccc1c2F
InChIInChI=1S/C32H36F3N7O2/c1-20-22-6-5-7-24(27(22)33)32(34,35)21-8-14-41(15-9-21)13-4-3-12-40(2)26(43)17-42-29-23(28(39-20)37-19-38-29)16-25(30(42)44)31(18-36)10-11-31/h5-7,16,19-21H,3-4,8-15,17H2,1-2H3,(H,37,38,39)/t20-/m1/s1
InChIKeyCFDMNNBIHUVMSX-HXUWFJFHSA-N
XLogP4.71
TPSA107.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.68
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[(8R)-2,2,32-trifluoro-8,22-dimethyl-18,21-dioxo-9,11,13,19,22,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile 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 1-[(8R)-2,2,32-trifluoro-8,22-dimethyl-18,21-dioxo-9,11,13,19,22,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[(8R)-2,2,32-trifluoro-8,22-dimethyl-18,21-dioxo-9,11,13,19,22,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile (CID 169313257) is 1-[(8R)-2,2,32-trifluoro-8,22-dimethyl-18,21-dioxo-9,11,13,19,22,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[(8R)-2,2,32-trifluoro-8,22-dimethyl-18,21-dioxo-9,11,13,19,22,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[(8R)-2,2,32-trifluoro-8,22-dimethyl-18,21-dioxo-9,11,13,19,22,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile is C[C@H]1Nc2ncnc3c2cc(C2(C#N)CC2)c(=O)n3CC(=O)N(C)CCCCN2CCC(CC2)C(F)(F)c2cccc1c2F.
What is the InChIKey of 1-[(8R)-2,2,32-trifluoro-8,22-dimethyl-18,21-dioxo-9,11,13,19,22,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile?
The InChIKey is CFDMNNBIHUVMSX-HXUWFJFHSA-N. The full InChI is InChI=1S/C32H36F3N7O2/c1-20-22-6-5-7-24(27(22)33)32(34,35)21-8-14-41(15-9-21)13-4-3-12-40(2)26(43)17-42-29-23(28(39-20)37-19-38-29)16-25(30(42)44)31(18-36)10-11-31/h5-7,16,19-21H,3-4,8-15,17H2,1-2H3,(H,37,38,39)/t20-/m1/s1.
What are the key properties of 1-[(8R)-2,2,32-trifluoro-8,22-dimethyl-18,21-dioxo-9,11,13,19,22,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile?
1-[(8R)-2,2,32-trifluoro-8,22-dimethyl-18,21-dioxo-9,11,13,19,22,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile has a molecular weight of 607.68 g/mol, XLogP of 4.71, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8R)-2,2,32-trifluoro-8,22-dimethyl-18,21-dioxo-9,11,13,19,22,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 169313257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).