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

C20H27F3N4O6S — CID 155838187

IUPACethyl (3aR,8aR)-5-cyclopropylsulfonyl-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(=O)(=O)C3CC3)C[C@H]1CN(c1ncccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O4S.C2HF3O2/c1-2-26-16(23)18-7-3-10-22(27(24,25)15-5-6-15)12-14(18)11-21(13-18)17-19-8-4-9-20-17;3-2(4,5)1(6)7/h4,8-9,14-15H,2-3,5-7,10-13H2,1H3;(H,6,7)/t14-,18+;/m1./s1
InChIKeyRFSFRZVFBJYEAA-CQZNTPMBSA-N
MW508.52 g/mol
LogP1.68
Rot. Bonds5

About ethyl (3aR,8aR)-5-cyclopropylsulfonyl-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-cyclopropylsulfonyl-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 155838187) has the molecular formula C20H27F3N4O6S and a molecular weight of 508.52 g/mol. Its IUPAC name is ethyl (3aR,8aR)-5-cyclopropylsulfonyl-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-cyclopropylsulfonyl-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 CID155838187
Molecular FormulaC20H27F3N4O6S
Molecular Weight508.52 g/mol
Exact Mass508.16
IUPAC Nameethyl (3aR,8aR)-5-cyclopropylsulfonyl-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(=O)(=O)C3CC3)C[C@H]1CN(c1ncccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O4S.C2HF3O2/c1-2-26-16(23)18-7-3-10-22(27(24,25)15-5-6-15)12-14(18)11-21(13-18)17-19-8-4-9-20-17;3-2(4,5)1(6)7/h4,8-9,14-15H,2-3,5-7,10-13H2,1H3;(H,6,7)/t14-,18+;/m1./s1
InChIKeyRFSFRZVFBJYEAA-CQZNTPMBSA-N
XLogP1.68
TPSA130.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.52
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl (3aR,8aR)-5-cyclopropylsulfonyl-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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,8aR)-5-cyclopropylsulfonyl-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-cyclopropylsulfonyl-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 155838187) is ethyl (3aR,8aR)-5-cyclopropylsulfonyl-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-cyclopropylsulfonyl-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-cyclopropylsulfonyl-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(=O)(=O)C3CC3)C[C@H]1CN(c1ncccn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl (3aR,8aR)-5-cyclopropylsulfonyl-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 RFSFRZVFBJYEAA-CQZNTPMBSA-N. The full InChI is InChI=1S/C18H26N4O4S.C2HF3O2/c1-2-26-16(23)18-7-3-10-22(27(24,25)15-5-6-15)12-14(18)11-21(13-18)17-19-8-4-9-20-17;3-2(4,5)1(6)7/h4,8-9,14-15H,2-3,5-7,10-13H2,1H3;(H,6,7)/t14-,18+;/m1./s1.
What are the key properties of ethyl (3aR,8aR)-5-cyclopropylsulfonyl-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-cyclopropylsulfonyl-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 508.52 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,8aR)-5-cyclopropylsulfonyl-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 155838187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).