4-[[3-[13-(difluoromethyl)-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaen-4-yl]phenyl]methoxy]benzonitrile

C26H16F2N6OS — CID 19589837

IUPAC4-[[3-[13-(difluoromethyl)-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaen-4-yl]phenyl]methoxy]benzonitrile
SMILESCc1cc(C(F)F)nc2sc3c(ncn4nc(-c5cccc(COc6ccc(C#N)cc6)c5)nc34)c12
InChIInChI=1S/C26H16F2N6OS/c1-14-9-19(23(27)28)31-26-20(14)21-22(36-26)25-32-24(33-34(25)13-30-21)17-4-2-3-16(10-17)12-35-18-7-5-15(11-29)6-8-18/h2-10,13,23H,12H2,1H3
InChIKeyVHSNAXPUNYMJQO-UHFFFAOYSA-N
MW498.52 g/mol
LogP6.25
Rot. Bonds5

About 4-[[3-[13-(difluoromethyl)-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaen-4-yl]phenyl]methoxy]benzonitrile

4-[[3-[13-(difluoromethyl)-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaen-4-yl]phenyl]methoxy]benzonitrile (PubChem CID 19589837) has the molecular formula C26H16F2N6OS and a molecular weight of 498.52 g/mol. Its IUPAC name is 4-[[3-[13-(difluoromethyl)-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaen-4-yl]phenyl]methoxy]benzonitrile.

Molecular Properties

Compound Name4-[[3-[13-(difluoromethyl)-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaen-4-yl]phenyl]methoxy]benzonitrile
PubChem CID19589837
Molecular FormulaC26H16F2N6OS
Molecular Weight498.52 g/mol
Exact Mass498.11
IUPAC Name4-[[3-[13-(difluoromethyl)-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaen-4-yl]phenyl]methoxy]benzonitrile
SMILESCc1cc(C(F)F)nc2sc3c(ncn4nc(-c5cccc(COc6ccc(C#N)cc6)c5)nc34)c12
InChIInChI=1S/C26H16F2N6OS/c1-14-9-19(23(27)28)31-26-20(14)21-22(36-26)25-32-24(33-34(25)13-30-21)17-4-2-3-16(10-17)12-35-18-7-5-15(11-29)6-8-18/h2-10,13,23H,12H2,1H3
InChIKeyVHSNAXPUNYMJQO-UHFFFAOYSA-N
XLogP6.25
TPSA88.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.52
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[[3-[13-(difluoromethyl)-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaen-4-yl]phenyl]methoxy]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[13-(difluoromethyl)-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaen-4-yl]phenyl]methoxy]benzonitrile?
The IUPAC name of 4-[[3-[13-(difluoromethyl)-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaen-4-yl]phenyl]methoxy]benzonitrile (CID 19589837) is 4-[[3-[13-(difluoromethyl)-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaen-4-yl]phenyl]methoxy]benzonitrile.
What is the SMILES notation for 4-[[3-[13-(difluoromethyl)-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaen-4-yl]phenyl]methoxy]benzonitrile?
The canonical SMILES for 4-[[3-[13-(difluoromethyl)-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaen-4-yl]phenyl]methoxy]benzonitrile is Cc1cc(C(F)F)nc2sc3c(ncn4nc(-c5cccc(COc6ccc(C#N)cc6)c5)nc34)c12.
What is the InChIKey of 4-[[3-[13-(difluoromethyl)-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaen-4-yl]phenyl]methoxy]benzonitrile?
The InChIKey is VHSNAXPUNYMJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F2N6OS/c1-14-9-19(23(27)28)31-26-20(14)21-22(36-26)25-32-24(33-34(25)13-30-21)17-4-2-3-16(10-17)12-35-18-7-5-15(11-29)6-8-18/h2-10,13,23H,12H2,1H3.
What are the key properties of 4-[[3-[13-(difluoromethyl)-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaen-4-yl]phenyl]methoxy]benzonitrile?
4-[[3-[13-(difluoromethyl)-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaen-4-yl]phenyl]methoxy]benzonitrile has a molecular weight of 498.52 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[13-(difluoromethyl)-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaen-4-yl]phenyl]methoxy]benzonitrile is sourced from PubChem (CID 19589837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).