ethyl (3aR,8aR)-5-methylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid

C18H25F3N4O6S — CID 155825501

IUPACethyl (3aR,8aR)-5-methylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)[C@]12CCCN(S(C)(=O)=O)C[C@H]1CN(c1ncccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O4S.C2HF3O2/c1-3-24-14(21)16-6-4-9-20(25(2,22)23)11-13(16)10-19(12-16)15-17-7-5-8-18-15;3-2(4,5)1(6)7/h5,7-8,13H,3-4,6,9-12H2,1-2H3;(H,6,7)/t13-,16+;/m1./s1
InChIKeyGGKJHNDGHLIWHL-CACIRBSMSA-N
MW482.48 g/mol
LogP1.15
Rot. Bonds4

About ethyl (3aR,8aR)-5-methylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid

ethyl (3aR,8aR)-5-methylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 155825501) has the molecular formula C18H25F3N4O6S and a molecular weight of 482.48 g/mol. Its IUPAC name is ethyl (3aR,8aR)-5-methylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl (3aR,8aR)-5-methylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID155825501
Molecular FormulaC18H25F3N4O6S
Molecular Weight482.48 g/mol
Exact Mass482.14
IUPAC Nameethyl (3aR,8aR)-5-methylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)[C@]12CCCN(S(C)(=O)=O)C[C@H]1CN(c1ncccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O4S.C2HF3O2/c1-3-24-14(21)16-6-4-9-20(25(2,22)23)11-13(16)10-19(12-16)15-17-7-5-8-18-15;3-2(4,5)1(6)7/h5,7-8,13H,3-4,6,9-12H2,1-2H3;(H,6,7)/t13-,16+;/m1./s1
InChIKeyGGKJHNDGHLIWHL-CACIRBSMSA-N
XLogP1.15
TPSA130.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl (3aR,8aR)-5-methylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;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 ethyl (3aR,8aR)-5-methylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl (3aR,8aR)-5-methylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid (CID 155825501) is ethyl (3aR,8aR)-5-methylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl (3aR,8aR)-5-methylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl (3aR,8aR)-5-methylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)[C@]12CCCN(S(C)(=O)=O)C[C@H]1CN(c1ncccn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl (3aR,8aR)-5-methylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is GGKJHNDGHLIWHL-CACIRBSMSA-N. The full InChI is InChI=1S/C16H24N4O4S.C2HF3O2/c1-3-24-14(21)16-6-4-9-20(25(2,22)23)11-13(16)10-19(12-16)15-17-7-5-8-18-15;3-2(4,5)1(6)7/h5,7-8,13H,3-4,6,9-12H2,1-2H3;(H,6,7)/t13-,16+;/m1./s1.
What are the key properties of ethyl (3aR,8aR)-5-methylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid?
ethyl (3aR,8aR)-5-methylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 482.48 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,8aR)-5-methylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).