(3aR,8aR)-5-ethylsulfonyl-N,N-dimethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid

C19H28F3N5O5S — CID 127022604

IUPAC(3aR,8aR)-5-ethylsulfonyl-N,N-dimethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC[C@]2(C(=O)N(C)C)CN(c3ncccn3)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N5O3S.C2HF3O2/c1-4-26(24,25)22-10-5-7-17(15(23)20(2)3)13-21(11-14(17)12-22)16-18-8-6-9-19-16;3-2(4,5)1(6)7/h6,8-9,14H,4-5,7,10-13H2,1-3H3;(H,6,7)/t14-,17+;/m1./s1
InChIKeyJLDKUODJNUABNF-CVLQQERVSA-N
MW495.52 g/mol
LogP1.07
Rot. Bonds4

About (3aR,8aR)-5-ethylsulfonyl-N,N-dimethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid

(3aR,8aR)-5-ethylsulfonyl-N,N-dimethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127022604) has the molecular formula C19H28F3N5O5S and a molecular weight of 495.52 g/mol. Its IUPAC name is (3aR,8aR)-5-ethylsulfonyl-N,N-dimethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,8aR)-5-ethylsulfonyl-N,N-dimethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127022604
Molecular FormulaC19H28F3N5O5S
Molecular Weight495.52 g/mol
Exact Mass495.18
IUPAC Name(3aR,8aR)-5-ethylsulfonyl-N,N-dimethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC[C@]2(C(=O)N(C)C)CN(c3ncccn3)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N5O3S.C2HF3O2/c1-4-26(24,25)22-10-5-7-17(15(23)20(2)3)13-21(11-14(17)12-22)16-18-8-6-9-19-16;3-2(4,5)1(6)7/h6,8-9,14H,4-5,7,10-13H2,1-3H3;(H,6,7)/t14-,17+;/m1./s1
InChIKeyJLDKUODJNUABNF-CVLQQERVSA-N
XLogP1.07
TPSA124.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.52
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,8aR)-5-ethylsulfonyl-N,N-dimethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;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 (3aR,8aR)-5-ethylsulfonyl-N,N-dimethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,8aR)-5-ethylsulfonyl-N,N-dimethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid (CID 127022604) is (3aR,8aR)-5-ethylsulfonyl-N,N-dimethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,8aR)-5-ethylsulfonyl-N,N-dimethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,8aR)-5-ethylsulfonyl-N,N-dimethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CCC[C@]2(C(=O)N(C)C)CN(c3ncccn3)C[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,8aR)-5-ethylsulfonyl-N,N-dimethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is JLDKUODJNUABNF-CVLQQERVSA-N. The full InChI is InChI=1S/C17H27N5O3S.C2HF3O2/c1-4-26(24,25)22-10-5-7-17(15(23)20(2)3)13-21(11-14(17)12-22)16-18-8-6-9-19-16;3-2(4,5)1(6)7/h6,8-9,14H,4-5,7,10-13H2,1-3H3;(H,6,7)/t14-,17+;/m1./s1.
What are the key properties of (3aR,8aR)-5-ethylsulfonyl-N,N-dimethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid?
(3aR,8aR)-5-ethylsulfonyl-N,N-dimethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 495.52 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-5-ethylsulfonyl-N,N-dimethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).