13-(difluoromethyl)-11-phenyl-4-(2-phenylcyclopropyl)-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-heptaene

C26H17F2N5S — CID 19590562

IUPAC13-(difluoromethyl)-11-phenyl-4-(2-phenylcyclopropyl)-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-heptaene
SMILESFC(F)c1cc(-c2ccccc2)c2c(n1)sc1c2ncn2nc(C3CC3c3ccccc3)nc12
InChIInChI=1S/C26H17F2N5S/c27-23(28)19-12-17(15-9-5-2-6-10-15)20-21-22(34-26(20)30-19)25-31-24(32-33(25)13-29-21)18-11-16(18)14-7-3-1-4-8-14/h1-10,12-13,16,18,23H,11H2
InChIKeyQTGREEYBPNWDAX-UHFFFAOYSA-N
MW469.52 g/mol
LogP6.76
Rot. Bonds4

About 13-(difluoromethyl)-11-phenyl-4-(2-phenylcyclopropyl)-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-heptaene

13-(difluoromethyl)-11-phenyl-4-(2-phenylcyclopropyl)-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-heptaene (PubChem CID 19590562) has the molecular formula C26H17F2N5S and a molecular weight of 469.52 g/mol. Its IUPAC name is 13-(difluoromethyl)-11-phenyl-4-(2-phenylcyclopropyl)-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-heptaene.

Molecular Properties

Compound Name13-(difluoromethyl)-11-phenyl-4-(2-phenylcyclopropyl)-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-heptaene
PubChem CID19590562
Molecular FormulaC26H17F2N5S
Molecular Weight469.52 g/mol
Exact Mass469.12
IUPAC Name13-(difluoromethyl)-11-phenyl-4-(2-phenylcyclopropyl)-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-heptaene
SMILESFC(F)c1cc(-c2ccccc2)c2c(n1)sc1c2ncn2nc(C3CC3c3ccccc3)nc12
InChIInChI=1S/C26H17F2N5S/c27-23(28)19-12-17(15-9-5-2-6-10-15)20-21-22(34-26(20)30-19)25-31-24(32-33(25)13-29-21)18-11-16(18)14-7-3-1-4-8-14/h1-10,12-13,16,18,23H,11H2
InChIKeyQTGREEYBPNWDAX-UHFFFAOYSA-N
XLogP6.76
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.52
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 13-(difluoromethyl)-11-phenyl-4-(2-phenylcyclopropyl)-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-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(difluoromethyl)-11-phenyl-4-(2-phenylcyclopropyl)-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-heptaene?
The IUPAC name of 13-(difluoromethyl)-11-phenyl-4-(2-phenylcyclopropyl)-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-heptaene (CID 19590562) is 13-(difluoromethyl)-11-phenyl-4-(2-phenylcyclopropyl)-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-heptaene.
What is the SMILES notation for 13-(difluoromethyl)-11-phenyl-4-(2-phenylcyclopropyl)-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-heptaene?
The canonical SMILES for 13-(difluoromethyl)-11-phenyl-4-(2-phenylcyclopropyl)-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-heptaene is FC(F)c1cc(-c2ccccc2)c2c(n1)sc1c2ncn2nc(C3CC3c3ccccc3)nc12.
What is the InChIKey of 13-(difluoromethyl)-11-phenyl-4-(2-phenylcyclopropyl)-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-heptaene?
The InChIKey is QTGREEYBPNWDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F2N5S/c27-23(28)19-12-17(15-9-5-2-6-10-15)20-21-22(34-26(20)30-19)25-31-24(32-33(25)13-29-21)18-11-16(18)14-7-3-1-4-8-14/h1-10,12-13,16,18,23H,11H2.
What are the key properties of 13-(difluoromethyl)-11-phenyl-4-(2-phenylcyclopropyl)-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-heptaene?
13-(difluoromethyl)-11-phenyl-4-(2-phenylcyclopropyl)-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-heptaene has a molecular weight of 469.52 g/mol, XLogP of 6.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(difluoromethyl)-11-phenyl-4-(2-phenylcyclopropyl)-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-heptaene is sourced from PubChem (CID 19590562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).