2-[(1S,3aR,7aR)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-[2-(1-methylimidazol-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid

C22H26F6N6O4 — CID 171693492

IUPAC2-[(1S,3aR,7aR)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-[2-(1-methylimidazol-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCn1cnc(CCNC(=O)C[C@@H]2OC[C@H]3CN(c4cc(C(F)(F)F)ncn4)CC[C@H]32)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25F3N6O2.C2HF3O2/c1-28-9-14(27-12-28)2-4-24-19(30)6-16-15-3-5-29(8-13(15)10-31-16)18-7-17(20(21,22)23)25-11-26-18;3-2(4,5)1(6)7/h7,9,11-13,15-16H,2-6,8,10H2,1H3,(H,24,30);(H,6,7)/t13-,15-,16+;/m1./s1
InChIKeyQEWXMGJGFRLEGF-NJTQKTKGSA-N
MW552.48 g/mol
LogP2.45
Rot. Bonds6

About 2-[(1S,3aR,7aR)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-[2-(1-methylimidazol-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid

2-[(1S,3aR,7aR)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-[2-(1-methylimidazol-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 171693492) has the molecular formula C22H26F6N6O4 and a molecular weight of 552.48 g/mol. Its IUPAC name is 2-[(1S,3aR,7aR)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-[2-(1-methylimidazol-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(1S,3aR,7aR)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-[2-(1-methylimidazol-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID171693492
Molecular FormulaC22H26F6N6O4
Molecular Weight552.48 g/mol
Exact Mass552.19
IUPAC Name2-[(1S,3aR,7aR)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-[2-(1-methylimidazol-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCn1cnc(CCNC(=O)C[C@@H]2OC[C@H]3CN(c4cc(C(F)(F)F)ncn4)CC[C@H]32)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25F3N6O2.C2HF3O2/c1-28-9-14(27-12-28)2-4-24-19(30)6-16-15-3-5-29(8-13(15)10-31-16)18-7-17(20(21,22)23)25-11-26-18;3-2(4,5)1(6)7/h7,9,11-13,15-16H,2-6,8,10H2,1H3,(H,24,30);(H,6,7)/t13-,15-,16+;/m1./s1
InChIKeyQEWXMGJGFRLEGF-NJTQKTKGSA-N
XLogP2.45
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.48
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(1S,3aR,7aR)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-[2-(1-methylimidazol-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid 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 2-[(1S,3aR,7aR)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-[2-(1-methylimidazol-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(1S,3aR,7aR)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-[2-(1-methylimidazol-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid (CID 171693492) is 2-[(1S,3aR,7aR)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-[2-(1-methylimidazol-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(1S,3aR,7aR)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-[2-(1-methylimidazol-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(1S,3aR,7aR)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-[2-(1-methylimidazol-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid is Cn1cnc(CCNC(=O)C[C@@H]2OC[C@H]3CN(c4cc(C(F)(F)F)ncn4)CC[C@H]32)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(1S,3aR,7aR)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-[2-(1-methylimidazol-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is QEWXMGJGFRLEGF-NJTQKTKGSA-N. The full InChI is InChI=1S/C20H25F3N6O2.C2HF3O2/c1-28-9-14(27-12-28)2-4-24-19(30)6-16-15-3-5-29(8-13(15)10-31-16)18-7-17(20(21,22)23)25-11-26-18;3-2(4,5)1(6)7/h7,9,11-13,15-16H,2-6,8,10H2,1H3,(H,24,30);(H,6,7)/t13-,15-,16+;/m1./s1.
What are the key properties of 2-[(1S,3aR,7aR)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-[2-(1-methylimidazol-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid?
2-[(1S,3aR,7aR)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-[2-(1-methylimidazol-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 552.48 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3aR,7aR)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-[2-(1-methylimidazol-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171693492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).