ethyl 1-[5-[1-[[5-(acetyloxymethyl)-4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]ethenyl]pyrazin-2-yl]piperidine-4-carboxylate

C31H35F3N6O4S — CID 126550415

IUPACethyl 1-[5-[1-[[5-(acetyloxymethyl)-4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]ethenyl]pyrazin-2-yl]piperidine-4-carboxylate
SMILESC=C(Nc1nc(-c2ccc(N3CCCC3)c(C(F)(F)F)c2)c(COC(C)=O)s1)c1cnc(N2CCC(C(=O)OCC)CC2)cn1
InChIInChI=1S/C31H35F3N6O4S/c1-4-43-29(42)21-9-13-40(14-10-21)27-17-35-24(16-36-27)19(2)37-30-38-28(26(45-30)18-44-20(3)41)22-7-8-25(39-11-5-6-12-39)23(15-22)31(32,33)34/h7-8,15-17,21H,2,4-6,9-14,18H2,1,3H3,(H,37,38)
InChIKeyHKTNSBXOHUZNSF-UHFFFAOYSA-N
MW644.72 g/mol
LogP6.14
Rot. Bonds10

About ethyl 1-[5-[1-[[5-(acetyloxymethyl)-4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]ethenyl]pyrazin-2-yl]piperidine-4-carboxylate

ethyl 1-[5-[1-[[5-(acetyloxymethyl)-4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]ethenyl]pyrazin-2-yl]piperidine-4-carboxylate (PubChem CID 126550415) has the molecular formula C31H35F3N6O4S and a molecular weight of 644.72 g/mol. Its IUPAC name is ethyl 1-[5-[1-[[5-(acetyloxymethyl)-4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]ethenyl]pyrazin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[1-[[5-(acetyloxymethyl)-4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]ethenyl]pyrazin-2-yl]piperidine-4-carboxylate
PubChem CID126550415
Molecular FormulaC31H35F3N6O4S
Molecular Weight644.72 g/mol
Exact Mass644.24
IUPAC Nameethyl 1-[5-[1-[[5-(acetyloxymethyl)-4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]ethenyl]pyrazin-2-yl]piperidine-4-carboxylate
SMILESC=C(Nc1nc(-c2ccc(N3CCCC3)c(C(F)(F)F)c2)c(COC(C)=O)s1)c1cnc(N2CCC(C(=O)OCC)CC2)cn1
InChIInChI=1S/C31H35F3N6O4S/c1-4-43-29(42)21-9-13-40(14-10-21)27-17-35-24(16-36-27)19(2)37-30-38-28(26(45-30)18-44-20(3)41)22-7-8-25(39-11-5-6-12-39)23(15-22)31(32,33)34/h7-8,15-17,21H,2,4-6,9-14,18H2,1,3H3,(H,37,38)
InChIKeyHKTNSBXOHUZNSF-UHFFFAOYSA-N
XLogP6.14
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500644.72
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 1-[5-[1-[[5-(acetyloxymethyl)-4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]ethenyl]pyrazin-2-yl]piperidine-4-carboxylate 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 ethyl 1-[5-[1-[[5-(acetyloxymethyl)-4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]ethenyl]pyrazin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-[1-[[5-(acetyloxymethyl)-4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]ethenyl]pyrazin-2-yl]piperidine-4-carboxylate (CID 126550415) is ethyl 1-[5-[1-[[5-(acetyloxymethyl)-4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]ethenyl]pyrazin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-[1-[[5-(acetyloxymethyl)-4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]ethenyl]pyrazin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-[1-[[5-(acetyloxymethyl)-4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]ethenyl]pyrazin-2-yl]piperidine-4-carboxylate is C=C(Nc1nc(-c2ccc(N3CCCC3)c(C(F)(F)F)c2)c(COC(C)=O)s1)c1cnc(N2CCC(C(=O)OCC)CC2)cn1.
What is the InChIKey of ethyl 1-[5-[1-[[5-(acetyloxymethyl)-4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]ethenyl]pyrazin-2-yl]piperidine-4-carboxylate?
The InChIKey is HKTNSBXOHUZNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N6O4S/c1-4-43-29(42)21-9-13-40(14-10-21)27-17-35-24(16-36-27)19(2)37-30-38-28(26(45-30)18-44-20(3)41)22-7-8-25(39-11-5-6-12-39)23(15-22)31(32,33)34/h7-8,15-17,21H,2,4-6,9-14,18H2,1,3H3,(H,37,38).
What are the key properties of ethyl 1-[5-[1-[[5-(acetyloxymethyl)-4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]ethenyl]pyrazin-2-yl]piperidine-4-carboxylate?
ethyl 1-[5-[1-[[5-(acetyloxymethyl)-4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]ethenyl]pyrazin-2-yl]piperidine-4-carboxylate has a molecular weight of 644.72 g/mol, XLogP of 6.14, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[1-[[5-(acetyloxymethyl)-4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]ethenyl]pyrazin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 126550415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).