N-[4-[6-ethoxy-4-piperazin-1-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]phenyl]pyridine-3-carboxamide

C28H24F3N7O2S — CID 11606685

IUPACN-[4-[6-ethoxy-4-piperazin-1-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]phenyl]pyridine-3-carboxamide
SMILESCCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3ccc(NC(=O)c4cccnc4)cc3)cc(C(F)(F)F)c12
InChIInChI=1S/C28H24F3N7O2S/c1-2-40-25-23-22(36-27(37-25)38-12-10-32-11-13-38)21-19(28(29,30)31)14-20(35-26(21)41-23)16-5-7-18(8-6-16)34-24(39)17-4-3-9-33-15-17/h3-9,14-15,32H,2,10-13H2,1H3,(H,34,39)
InChIKeyVFGWUCIQVUXZQF-UHFFFAOYSA-N
MW579.61 g/mol
LogP5.38
Rot. Bonds6

About N-[4-[6-ethoxy-4-piperazin-1-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]phenyl]pyridine-3-carboxamide

N-[4-[6-ethoxy-4-piperazin-1-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]phenyl]pyridine-3-carboxamide (PubChem CID 11606685) has the molecular formula C28H24F3N7O2S and a molecular weight of 579.61 g/mol. Its IUPAC name is N-[4-[6-ethoxy-4-piperazin-1-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[6-ethoxy-4-piperazin-1-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]phenyl]pyridine-3-carboxamide
PubChem CID11606685
Molecular FormulaC28H24F3N7O2S
Molecular Weight579.61 g/mol
Exact Mass579.17
IUPAC NameN-[4-[6-ethoxy-4-piperazin-1-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]phenyl]pyridine-3-carboxamide
SMILESCCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3ccc(NC(=O)c4cccnc4)cc3)cc(C(F)(F)F)c12
InChIInChI=1S/C28H24F3N7O2S/c1-2-40-25-23-22(36-27(37-25)38-12-10-32-11-13-38)21-19(28(29,30)31)14-20(35-26(21)41-23)16-5-7-18(8-6-16)34-24(39)17-4-3-9-33-15-17/h3-9,14-15,32H,2,10-13H2,1H3,(H,34,39)
InChIKeyVFGWUCIQVUXZQF-UHFFFAOYSA-N
XLogP5.38
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.61
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-[6-ethoxy-4-piperazin-1-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]phenyl]pyridine-3-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-[6-ethoxy-4-piperazin-1-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[4-[6-ethoxy-4-piperazin-1-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]phenyl]pyridine-3-carboxamide (CID 11606685) is N-[4-[6-ethoxy-4-piperazin-1-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[6-ethoxy-4-piperazin-1-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[6-ethoxy-4-piperazin-1-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]phenyl]pyridine-3-carboxamide is CCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3ccc(NC(=O)c4cccnc4)cc3)cc(C(F)(F)F)c12.
What is the InChIKey of N-[4-[6-ethoxy-4-piperazin-1-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]phenyl]pyridine-3-carboxamide?
The InChIKey is VFGWUCIQVUXZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N7O2S/c1-2-40-25-23-22(36-27(37-25)38-12-10-32-11-13-38)21-19(28(29,30)31)14-20(35-26(21)41-23)16-5-7-18(8-6-16)34-24(39)17-4-3-9-33-15-17/h3-9,14-15,32H,2,10-13H2,1H3,(H,34,39).
What are the key properties of N-[4-[6-ethoxy-4-piperazin-1-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]phenyl]pyridine-3-carboxamide?
N-[4-[6-ethoxy-4-piperazin-1-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]phenyl]pyridine-3-carboxamide has a molecular weight of 579.61 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-ethoxy-4-piperazin-1-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 11606685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).