13-(difluoromethyl)-4-[3-[(2,4-dimethylphenoxy)methyl]phenyl]-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-heptaene

C27H21F2N5OS — CID 19589892

IUPAC13-(difluoromethyl)-4-[3-[(2,4-dimethylphenoxy)methyl]phenyl]-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-heptaene
SMILESCc1ccc(OCc2cccc(-c3nc4c5sc6nc(C(F)F)cc(C)c6c5ncn4n3)c2)c(C)c1
InChIInChI=1S/C27H21F2N5OS/c1-14-7-8-20(15(2)9-14)35-12-17-5-4-6-18(11-17)25-32-26-23-22(30-13-34(26)33-25)21-16(3)10-19(24(28)29)31-27(21)36-23/h4-11,13,24H,12H2,1-3H3
InChIKeyQUKZHQOIDYSQEZ-UHFFFAOYSA-N
MW501.56 g/mol
LogP7.00
Rot. Bonds5

About 13-(difluoromethyl)-4-[3-[(2,4-dimethylphenoxy)methyl]phenyl]-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-heptaene

13-(difluoromethyl)-4-[3-[(2,4-dimethylphenoxy)methyl]phenyl]-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-heptaene (PubChem CID 19589892) has the molecular formula C27H21F2N5OS and a molecular weight of 501.56 g/mol. Its IUPAC name is 13-(difluoromethyl)-4-[3-[(2,4-dimethylphenoxy)methyl]phenyl]-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-heptaene.

Molecular Properties

Compound Name13-(difluoromethyl)-4-[3-[(2,4-dimethylphenoxy)methyl]phenyl]-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-heptaene
PubChem CID19589892
Molecular FormulaC27H21F2N5OS
Molecular Weight501.56 g/mol
Exact Mass501.14
IUPAC Name13-(difluoromethyl)-4-[3-[(2,4-dimethylphenoxy)methyl]phenyl]-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-heptaene
SMILESCc1ccc(OCc2cccc(-c3nc4c5sc6nc(C(F)F)cc(C)c6c5ncn4n3)c2)c(C)c1
InChIInChI=1S/C27H21F2N5OS/c1-14-7-8-20(15(2)9-14)35-12-17-5-4-6-18(11-17)25-32-26-23-22(30-13-34(26)33-25)21-16(3)10-19(24(28)29)31-27(21)36-23/h4-11,13,24H,12H2,1-3H3
InChIKeyQUKZHQOIDYSQEZ-UHFFFAOYSA-N
XLogP7.00
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.56
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 13-(difluoromethyl)-4-[3-[(2,4-dimethylphenoxy)methyl]phenyl]-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-heptaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 13-(difluoromethyl)-4-[3-[(2,4-dimethylphenoxy)methyl]phenyl]-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-heptaene?
The IUPAC name of 13-(difluoromethyl)-4-[3-[(2,4-dimethylphenoxy)methyl]phenyl]-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-heptaene (CID 19589892) is 13-(difluoromethyl)-4-[3-[(2,4-dimethylphenoxy)methyl]phenyl]-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-heptaene.
What is the SMILES notation for 13-(difluoromethyl)-4-[3-[(2,4-dimethylphenoxy)methyl]phenyl]-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-heptaene?
The canonical SMILES for 13-(difluoromethyl)-4-[3-[(2,4-dimethylphenoxy)methyl]phenyl]-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-heptaene is Cc1ccc(OCc2cccc(-c3nc4c5sc6nc(C(F)F)cc(C)c6c5ncn4n3)c2)c(C)c1.
What is the InChIKey of 13-(difluoromethyl)-4-[3-[(2,4-dimethylphenoxy)methyl]phenyl]-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-heptaene?
The InChIKey is QUKZHQOIDYSQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N5OS/c1-14-7-8-20(15(2)9-14)35-12-17-5-4-6-18(11-17)25-32-26-23-22(30-13-34(26)33-25)21-16(3)10-19(24(28)29)31-27(21)36-23/h4-11,13,24H,12H2,1-3H3.
What are the key properties of 13-(difluoromethyl)-4-[3-[(2,4-dimethylphenoxy)methyl]phenyl]-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-heptaene?
13-(difluoromethyl)-4-[3-[(2,4-dimethylphenoxy)methyl]phenyl]-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-heptaene has a molecular weight of 501.56 g/mol, XLogP of 7.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(difluoromethyl)-4-[3-[(2,4-dimethylphenoxy)methyl]phenyl]-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-heptaene is sourced from PubChem (CID 19589892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).