1-[(8R,26R)-2,2,32-trifluoro-8,26-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 169313198

IUPAC1-[(8R,26R)-2,2,32-trifluoro-8,26-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]1CCCNC(=O)Cn2c(=O)c(C3(C#N)CC3)cc3c(ncnc32)N[C@H](C)c2cccc(c2F)C(F)(F)C2CCN1CC2
InChIInChI=1S/C32H36F3N7O2/c1-19-5-4-12-37-26(43)16-42-29-23(15-25(30(42)44)31(17-36)10-11-31)28(38-18-39-29)40-20(2)22-6-3-7-24(27(22)33)32(34,35)21-8-13-41(19)14-9-21/h3,6-7,15,18-21H,4-5,8-14,16H2,1-2H3,(H,37,43)(H,38,39,40)/t19-,20-/m1/s1
InChIKeyUPBMDNXBIDOCMG-WOJBJXKFSA-N
MW607.68 g/mol
LogP4.76
Rot. Bonds1

About 1-[(8R,26R)-2,2,32-trifluoro-8,26-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,26R)-2,2,32-trifluoro-8,26-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 169313198) has the molecular formula C32H36F3N7O2 and a molecular weight of 607.68 g/mol. Its IUPAC name is 1-[(8R,26R)-2,2,32-trifluoro-8,26-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,26R)-2,2,32-trifluoro-8,26-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 CID169313198
Molecular FormulaC32H36F3N7O2
Molecular Weight607.68 g/mol
Exact Mass607.29
IUPAC Name1-[(8R,26R)-2,2,32-trifluoro-8,26-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]1CCCNC(=O)Cn2c(=O)c(C3(C#N)CC3)cc3c(ncnc32)N[C@H](C)c2cccc(c2F)C(F)(F)C2CCN1CC2
InChIInChI=1S/C32H36F3N7O2/c1-19-5-4-12-37-26(43)16-42-29-23(15-25(30(42)44)31(17-36)10-11-31)28(38-18-39-29)40-20(2)22-6-3-7-24(27(22)33)32(34,35)21-8-13-41(19)14-9-21/h3,6-7,15,18-21H,4-5,8-14,16H2,1-2H3,(H,37,43)(H,38,39,40)/t19-,20-/m1/s1
InChIKeyUPBMDNXBIDOCMG-WOJBJXKFSA-N
XLogP4.76
TPSA115.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.68
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(8R,26R)-2,2,32-trifluoro-8,26-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

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Frequently Asked Questions

What is the IUPAC name of 1-[(8R,26R)-2,2,32-trifluoro-8,26-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,26R)-2,2,32-trifluoro-8,26-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 169313198) is 1-[(8R,26R)-2,2,32-trifluoro-8,26-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,26R)-2,2,32-trifluoro-8,26-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,26R)-2,2,32-trifluoro-8,26-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]1CCCNC(=O)Cn2c(=O)c(C3(C#N)CC3)cc3c(ncnc32)N[C@H](C)c2cccc(c2F)C(F)(F)C2CCN1CC2.
What is the InChIKey of 1-[(8R,26R)-2,2,32-trifluoro-8,26-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 UPBMDNXBIDOCMG-WOJBJXKFSA-N. The full InChI is InChI=1S/C32H36F3N7O2/c1-19-5-4-12-37-26(43)16-42-29-23(15-25(30(42)44)31(17-36)10-11-31)28(38-18-39-29)40-20(2)22-6-3-7-24(27(22)33)32(34,35)21-8-13-41(19)14-9-21/h3,6-7,15,18-21H,4-5,8-14,16H2,1-2H3,(H,37,43)(H,38,39,40)/t19-,20-/m1/s1.
What are the key properties of 1-[(8R,26R)-2,2,32-trifluoro-8,26-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,26R)-2,2,32-trifluoro-8,26-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 4.76, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8R,26R)-2,2,32-trifluoro-8,26-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 169313198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).