(8R)-17-(1,1-dioxothian-4-yl)-2,2-difluoro-8-methyl-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-heptaene-25-carbonitrile

C34H42F2N6O3S — CID 169313175

IUPAC(8R)-17-(1,1-dioxothian-4-yl)-2,2-difluoro-8-methyl-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-heptaene-25-carbonitrile
SMILESC[C@H]1Nc2ncnc3c2cc(C2CCS(=O)(=O)CC2)c(=O)n3CCCCCC(C#N)CN2CCC(CC2)C(F)(F)c2cccc1c2
InChIInChI=1S/C34H42F2N6O3S/c1-23-26-7-5-8-28(18-26)34(35,36)27-9-14-41(15-10-27)21-24(20-37)6-3-2-4-13-42-32-30(31(40-23)38-22-39-32)19-29(33(42)43)25-11-16-46(44,45)17-12-25/h5,7-8,18-19,22-25,27H,2-4,6,9-17,21H2,1H3,(H,38,39,40)/t23-,24?/m1/s1
InChIKeyPDHWLWOIDPQVPR-MIHMCVIASA-N
MW652.81 g/mol
LogP5.77
Rot. Bonds1

About (8R)-17-(1,1-dioxothian-4-yl)-2,2-difluoro-8-methyl-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-heptaene-25-carbonitrile

(8R)-17-(1,1-dioxothian-4-yl)-2,2-difluoro-8-methyl-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-heptaene-25-carbonitrile (PubChem CID 169313175) has the molecular formula C34H42F2N6O3S and a molecular weight of 652.81 g/mol. Its IUPAC name is (8R)-17-(1,1-dioxothian-4-yl)-2,2-difluoro-8-methyl-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-heptaene-25-carbonitrile.

Molecular Properties

Compound Name(8R)-17-(1,1-dioxothian-4-yl)-2,2-difluoro-8-methyl-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-heptaene-25-carbonitrile
PubChem CID169313175
Molecular FormulaC34H42F2N6O3S
Molecular Weight652.81 g/mol
Exact Mass652.30
IUPAC Name(8R)-17-(1,1-dioxothian-4-yl)-2,2-difluoro-8-methyl-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-heptaene-25-carbonitrile
SMILESC[C@H]1Nc2ncnc3c2cc(C2CCS(=O)(=O)CC2)c(=O)n3CCCCCC(C#N)CN2CCC(CC2)C(F)(F)c2cccc1c2
InChIInChI=1S/C34H42F2N6O3S/c1-23-26-7-5-8-28(18-26)34(35,36)27-9-14-41(15-10-27)21-24(20-37)6-3-2-4-13-42-32-30(31(40-23)38-22-39-32)19-29(33(42)43)25-11-16-46(44,45)17-12-25/h5,7-8,18-19,22-25,27H,2-4,6,9-17,21H2,1H3,(H,38,39,40)/t23-,24?/m1/s1
InChIKeyPDHWLWOIDPQVPR-MIHMCVIASA-N
XLogP5.77
TPSA120.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.81
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (8R)-17-(1,1-dioxothian-4-yl)-2,2-difluoro-8-methyl-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-heptaene-25-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R)-17-(1,1-dioxothian-4-yl)-2,2-difluoro-8-methyl-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-heptaene-25-carbonitrile?
The IUPAC name of (8R)-17-(1,1-dioxothian-4-yl)-2,2-difluoro-8-methyl-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-heptaene-25-carbonitrile (CID 169313175) is (8R)-17-(1,1-dioxothian-4-yl)-2,2-difluoro-8-methyl-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-heptaene-25-carbonitrile.
What is the SMILES notation for (8R)-17-(1,1-dioxothian-4-yl)-2,2-difluoro-8-methyl-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-heptaene-25-carbonitrile?
The canonical SMILES for (8R)-17-(1,1-dioxothian-4-yl)-2,2-difluoro-8-methyl-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-heptaene-25-carbonitrile is C[C@H]1Nc2ncnc3c2cc(C2CCS(=O)(=O)CC2)c(=O)n3CCCCCC(C#N)CN2CCC(CC2)C(F)(F)c2cccc1c2.
What is the InChIKey of (8R)-17-(1,1-dioxothian-4-yl)-2,2-difluoro-8-methyl-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-heptaene-25-carbonitrile?
The InChIKey is PDHWLWOIDPQVPR-MIHMCVIASA-N. The full InChI is InChI=1S/C34H42F2N6O3S/c1-23-26-7-5-8-28(18-26)34(35,36)27-9-14-41(15-10-27)21-24(20-37)6-3-2-4-13-42-32-30(31(40-23)38-22-39-32)19-29(33(42)43)25-11-16-46(44,45)17-12-25/h5,7-8,18-19,22-25,27H,2-4,6,9-17,21H2,1H3,(H,38,39,40)/t23-,24?/m1/s1.
What are the key properties of (8R)-17-(1,1-dioxothian-4-yl)-2,2-difluoro-8-methyl-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-heptaene-25-carbonitrile?
(8R)-17-(1,1-dioxothian-4-yl)-2,2-difluoro-8-methyl-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-heptaene-25-carbonitrile has a molecular weight of 652.81 g/mol, XLogP of 5.77, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-17-(1,1-dioxothian-4-yl)-2,2-difluoro-8-methyl-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-heptaene-25-carbonitrile is sourced from PubChem (CID 169313175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).