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

C18H26F3N5O5S — CID 155829991

IUPAC(3aR,8aR)-N,N-dimethyl-5-methylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)[C@]12CCCN(S(C)(=O)=O)C[C@H]1CN(c1ncccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N5O3S.C2HF3O2/c1-19(2)14(22)16-6-4-9-21(25(3,23)24)11-13(16)10-20(12-16)15-17-7-5-8-18-15;3-2(4,5)1(6)7/h5,7-8,13H,4,6,9-12H2,1-3H3;(H,6,7)/t13-,16+;/m1./s1
InChIKeyZRAJTWVTEMBKCW-CACIRBSMSA-N
MW481.50 g/mol
LogP0.68
Rot. Bonds3

About (3aR,8aR)-N,N-dimethyl-5-methylsulfonyl-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)-N,N-dimethyl-5-methylsulfonyl-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 155829991) has the molecular formula C18H26F3N5O5S and a molecular weight of 481.50 g/mol. Its IUPAC name is (3aR,8aR)-N,N-dimethyl-5-methylsulfonyl-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)-N,N-dimethyl-5-methylsulfonyl-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 CID155829991
Molecular FormulaC18H26F3N5O5S
Molecular Weight481.50 g/mol
Exact Mass481.16
IUPAC Name(3aR,8aR)-N,N-dimethyl-5-methylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)[C@]12CCCN(S(C)(=O)=O)C[C@H]1CN(c1ncccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N5O3S.C2HF3O2/c1-19(2)14(22)16-6-4-9-21(25(3,23)24)11-13(16)10-20(12-16)15-17-7-5-8-18-15;3-2(4,5)1(6)7/h5,7-8,13H,4,6,9-12H2,1-3H3;(H,6,7)/t13-,16+;/m1./s1
InChIKeyZRAJTWVTEMBKCW-CACIRBSMSA-N
XLogP0.68
TPSA124.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,8aR)-N,N-dimethyl-5-methylsulfonyl-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

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Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-N,N-dimethyl-5-methylsulfonyl-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)-N,N-dimethyl-5-methylsulfonyl-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 155829991) is (3aR,8aR)-N,N-dimethyl-5-methylsulfonyl-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)-N,N-dimethyl-5-methylsulfonyl-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)-N,N-dimethyl-5-methylsulfonyl-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 CN(C)C(=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 (3aR,8aR)-N,N-dimethyl-5-methylsulfonyl-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 ZRAJTWVTEMBKCW-CACIRBSMSA-N. The full InChI is InChI=1S/C16H25N5O3S.C2HF3O2/c1-19(2)14(22)16-6-4-9-21(25(3,23)24)11-13(16)10-20(12-16)15-17-7-5-8-18-15;3-2(4,5)1(6)7/h5,7-8,13H,4,6,9-12H2,1-3H3;(H,6,7)/t13-,16+;/m1./s1.
What are the key properties of (3aR,8aR)-N,N-dimethyl-5-methylsulfonyl-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)-N,N-dimethyl-5-methylsulfonyl-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 481.50 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-N,N-dimethyl-5-methylsulfonyl-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 155829991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).