N-(4-chlorophenyl)-7-(4-fluorophenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

C27H24ClFN4OS — CID 53007474

IUPACN-(4-chlorophenyl)-7-(4-fluorophenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILESCN1CCc2c(sc3c2CN(C(=O)Nc2ccc(Cl)cc2)C(c2ccc(F)cc2)c2cccn2-3)C1
InChIInChI=1S/C27H24ClFN4OS/c1-31-14-12-21-22-15-33(27(34)30-20-10-6-18(28)7-11-20)25(17-4-8-19(29)9-5-17)23-3-2-13-32(23)26(22)35-24(21)16-31/h2-11,13,25H,12,14-16H2,1H3,(H,30,34)
InChIKeyRGWHPPZXFJMBGB-UHFFFAOYSA-N
MW507.03 g/mol
LogP6.46
Rot. Bonds2

About N-(4-chlorophenyl)-7-(4-fluorophenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

N-(4-chlorophenyl)-7-(4-fluorophenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 53007474) has the molecular formula C27H24ClFN4OS and a molecular weight of 507.03 g/mol. Its IUPAC name is N-(4-chlorophenyl)-7-(4-fluorophenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-7-(4-fluorophenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
PubChem CID53007474
Molecular FormulaC27H24ClFN4OS
Molecular Weight507.03 g/mol
Exact Mass506.13
IUPAC NameN-(4-chlorophenyl)-7-(4-fluorophenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILESCN1CCc2c(sc3c2CN(C(=O)Nc2ccc(Cl)cc2)C(c2ccc(F)cc2)c2cccn2-3)C1
InChIInChI=1S/C27H24ClFN4OS/c1-31-14-12-21-22-15-33(27(34)30-20-10-6-18(28)7-11-20)25(17-4-8-19(29)9-5-17)23-3-2-13-32(23)26(22)35-24(21)16-31/h2-11,13,25H,12,14-16H2,1H3,(H,30,34)
InChIKeyRGWHPPZXFJMBGB-UHFFFAOYSA-N
XLogP6.46
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.03
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(4-chlorophenyl)-7-(4-fluorophenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide 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 N-(4-chlorophenyl)-7-(4-fluorophenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-7-(4-fluorophenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 53007474) is N-(4-chlorophenyl)-7-(4-fluorophenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-7-(4-fluorophenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-7-(4-fluorophenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is CN1CCc2c(sc3c2CN(C(=O)Nc2ccc(Cl)cc2)C(c2ccc(F)cc2)c2cccn2-3)C1.
What is the InChIKey of N-(4-chlorophenyl)-7-(4-fluorophenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The InChIKey is RGWHPPZXFJMBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN4OS/c1-31-14-12-21-22-15-33(27(34)30-20-10-6-18(28)7-11-20)25(17-4-8-19(29)9-5-17)23-3-2-13-32(23)26(22)35-24(21)16-31/h2-11,13,25H,12,14-16H2,1H3,(H,30,34).
What are the key properties of N-(4-chlorophenyl)-7-(4-fluorophenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
N-(4-chlorophenyl)-7-(4-fluorophenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide has a molecular weight of 507.03 g/mol, XLogP of 6.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-7-(4-fluorophenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is sourced from PubChem (CID 53007474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).