13-(difluoromethyl)-4-(1-methylindol-3-yl)-11-phenyl-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

C26H16F2N6S — CID 19590502

IUPAC13-(difluoromethyl)-4-(1-methylindol-3-yl)-11-phenyl-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
SMILESCn1cc(-c2nc3c4sc5nc(C(F)F)cc(-c6ccccc6)c5c4ncn3n2)c2ccccc21
InChIInChI=1S/C26H16F2N6S/c1-33-12-17(15-9-5-6-10-19(15)33)24-31-25-22-21(29-13-34(25)32-24)20-16(14-7-3-2-4-8-14)11-18(23(27)28)30-26(20)35-22/h2-13,23H,1H3
InChIKeyWHIXVJJNLKGBOW-UHFFFAOYSA-N
MW482.52 g/mol
LogP6.65
Rot. Bonds3

About 13-(difluoromethyl)-4-(1-methylindol-3-yl)-11-phenyl-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)-4-(1-methylindol-3-yl)-11-phenyl-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 19590502) has the molecular formula C26H16F2N6S and a molecular weight of 482.52 g/mol. Its IUPAC name is 13-(difluoromethyl)-4-(1-methylindol-3-yl)-11-phenyl-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)-4-(1-methylindol-3-yl)-11-phenyl-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 CID19590502
Molecular FormulaC26H16F2N6S
Molecular Weight482.52 g/mol
Exact Mass482.11
IUPAC Name13-(difluoromethyl)-4-(1-methylindol-3-yl)-11-phenyl-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
SMILESCn1cc(-c2nc3c4sc5nc(C(F)F)cc(-c6ccccc6)c5c4ncn3n2)c2ccccc21
InChIInChI=1S/C26H16F2N6S/c1-33-12-17(15-9-5-6-10-19(15)33)24-31-25-22-21(29-13-34(25)32-24)20-16(14-7-3-2-4-8-14)11-18(23(27)28)30-26(20)35-22/h2-13,23H,1H3
InChIKeyWHIXVJJNLKGBOW-UHFFFAOYSA-N
XLogP6.65
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.52
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 13-(difluoromethyl)-4-(1-methylindol-3-yl)-11-phenyl-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)-4-(1-methylindol-3-yl)-11-phenyl-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)-4-(1-methylindol-3-yl)-11-phenyl-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 19590502) is 13-(difluoromethyl)-4-(1-methylindol-3-yl)-11-phenyl-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)-4-(1-methylindol-3-yl)-11-phenyl-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)-4-(1-methylindol-3-yl)-11-phenyl-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 Cn1cc(-c2nc3c4sc5nc(C(F)F)cc(-c6ccccc6)c5c4ncn3n2)c2ccccc21.
What is the InChIKey of 13-(difluoromethyl)-4-(1-methylindol-3-yl)-11-phenyl-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 WHIXVJJNLKGBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F2N6S/c1-33-12-17(15-9-5-6-10-19(15)33)24-31-25-22-21(29-13-34(25)32-24)20-16(14-7-3-2-4-8-14)11-18(23(27)28)30-26(20)35-22/h2-13,23H,1H3.
What are the key properties of 13-(difluoromethyl)-4-(1-methylindol-3-yl)-11-phenyl-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)-4-(1-methylindol-3-yl)-11-phenyl-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 482.52 g/mol, XLogP of 6.65, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(difluoromethyl)-4-(1-methylindol-3-yl)-11-phenyl-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 19590502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).