11-methyl-4-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-13-(trifluoromethyl)-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

C27H22F3N5O2S — CID 19589865

IUPAC11-methyl-4-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-13-(trifluoromethyl)-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(C(C)C)c(OCc2ccc(-c3nc4c5sc6nc(C(F)(F)F)cc(C)c6c5ncn4n3)o2)c1
InChIInChI=1S/C27H22F3N5O2S/c1-13(2)17-7-5-14(3)9-19(17)36-11-16-6-8-18(37-16)24-33-25-23-22(31-12-35(25)34-24)21-15(4)10-20(27(28,29)30)32-26(21)38-23/h5-10,12-13H,11H2,1-4H3
InChIKeyDXDGPNRZIDKFRL-UHFFFAOYSA-N
MW537.57 g/mol
LogP7.49
Rot. Bonds5

About 11-methyl-4-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-13-(trifluoromethyl)-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

11-methyl-4-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-13-(trifluoromethyl)-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 19589865) has the molecular formula C27H22F3N5O2S and a molecular weight of 537.57 g/mol. Its IUPAC name is 11-methyl-4-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-13-(trifluoromethyl)-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 Name11-methyl-4-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-13-(trifluoromethyl)-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 CID19589865
Molecular FormulaC27H22F3N5O2S
Molecular Weight537.57 g/mol
Exact Mass537.14
IUPAC Name11-methyl-4-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-13-(trifluoromethyl)-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(C(C)C)c(OCc2ccc(-c3nc4c5sc6nc(C(F)(F)F)cc(C)c6c5ncn4n3)o2)c1
InChIInChI=1S/C27H22F3N5O2S/c1-13(2)17-7-5-14(3)9-19(17)36-11-16-6-8-18(37-16)24-33-25-23-22(31-12-35(25)34-24)21-15(4)10-20(27(28,29)30)32-26(21)38-23/h5-10,12-13H,11H2,1-4H3
InChIKeyDXDGPNRZIDKFRL-UHFFFAOYSA-N
XLogP7.49
TPSA78.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.57
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 11-methyl-4-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-13-(trifluoromethyl)-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 11-methyl-4-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-13-(trifluoromethyl)-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 11-methyl-4-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-13-(trifluoromethyl)-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 19589865) is 11-methyl-4-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-13-(trifluoromethyl)-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 11-methyl-4-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-13-(trifluoromethyl)-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 11-methyl-4-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-13-(trifluoromethyl)-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(C(C)C)c(OCc2ccc(-c3nc4c5sc6nc(C(F)(F)F)cc(C)c6c5ncn4n3)o2)c1.
What is the InChIKey of 11-methyl-4-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-13-(trifluoromethyl)-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 DXDGPNRZIDKFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5O2S/c1-13(2)17-7-5-14(3)9-19(17)36-11-16-6-8-18(37-16)24-33-25-23-22(31-12-35(25)34-24)21-15(4)10-20(27(28,29)30)32-26(21)38-23/h5-10,12-13H,11H2,1-4H3.
What are the key properties of 11-methyl-4-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-13-(trifluoromethyl)-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?
11-methyl-4-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-13-(trifluoromethyl)-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 537.57 g/mol, XLogP of 7.49, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-4-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-13-(trifluoromethyl)-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 19589865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).