[(3aR,8aR)-5-ethylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid

C21H30F3N5O6S — CID 155849751

IUPAC[(3aR,8aR)-5-ethylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC[C@]2(C(=O)N3CCOCC3)CN(c3ncccn3)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N5O4S.C2HF3O2/c1-2-29(26,27)24-8-3-5-19(17(25)22-9-11-28-12-10-22)15-23(13-16(19)14-24)18-20-6-4-7-21-18;3-2(4,5)1(6)7/h4,6-7,16H,2-3,5,8-15H2,1H3;(H,6,7)/t16-,19+;/m1./s1
InChIKeyCOYATGIQPDGSJZ-VWJDFLIZSA-N
MW537.56 g/mol
LogP0.84
Rot. Bonds4

About [(3aR,8aR)-5-ethylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid

[(3aR,8aR)-5-ethylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155849751) has the molecular formula C21H30F3N5O6S and a molecular weight of 537.56 g/mol. Its IUPAC name is [(3aR,8aR)-5-ethylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aR,8aR)-5-ethylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155849751
Molecular FormulaC21H30F3N5O6S
Molecular Weight537.56 g/mol
Exact Mass537.19
IUPAC Name[(3aR,8aR)-5-ethylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC[C@]2(C(=O)N3CCOCC3)CN(c3ncccn3)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N5O4S.C2HF3O2/c1-2-29(26,27)24-8-3-5-19(17(25)22-9-11-28-12-10-22)15-23(13-16(19)14-24)18-20-6-4-7-21-18;3-2(4,5)1(6)7/h4,6-7,16H,2-3,5,8-15H2,1H3;(H,6,7)/t16-,19+;/m1./s1
InChIKeyCOYATGIQPDGSJZ-VWJDFLIZSA-N
XLogP0.84
TPSA133.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.56
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(3aR,8aR)-5-ethylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(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
CID 97378859
(3aR,8aR)-2-(2-methylpropyl)-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid
CID 127022253
(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
2-[(3aR,8aR)-1,1-dioxo-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127023287
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
[(3aR,8aR)-5-cyclopropylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155825589
(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
9-Cyclopropylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
CID 155833247
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
[(3aS,8aR)-5-(cyclopropylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155841398
9-Ethylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
CID 155841423
ethyl (3aR,8aR)-5-ethylsulfonyl-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 155845369

Frequently Asked Questions

What is the IUPAC name of [(3aR,8aR)-5-ethylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aR,8aR)-5-ethylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 155849751) is [(3aR,8aR)-5-ethylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aR,8aR)-5-ethylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aR,8aR)-5-ethylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CCC[C@]2(C(=O)N3CCOCC3)CN(c3ncccn3)C[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of [(3aR,8aR)-5-ethylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is COYATGIQPDGSJZ-VWJDFLIZSA-N. The full InChI is InChI=1S/C19H29N5O4S.C2HF3O2/c1-2-29(26,27)24-8-3-5-19(17(25)22-9-11-28-12-10-22)15-23(13-16(19)14-24)18-20-6-4-7-21-18;3-2(4,5)1(6)7/h4,6-7,16H,2-3,5,8-15H2,1H3;(H,6,7)/t16-,19+;/m1./s1.
What are the key properties of [(3aR,8aR)-5-ethylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
[(3aR,8aR)-5-ethylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 537.56 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,8aR)-5-ethylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155849751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).