[(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

C22H30F3N5O6S — CID 155825589

IUPAC[(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
SMILESO=C(N1CCOCC1)[C@]12CCCN(S(=O)(=O)C3CC3)C[C@H]1CN(c1ncccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29N5O4S.C2HF3O2/c26-18(23-9-11-29-12-10-23)20-5-1-8-25(30(27,28)17-3-4-17)14-16(20)13-24(15-20)19-21-6-2-7-22-19;3-2(4,5)1(6)7/h2,6-7,16-17H,1,3-5,8-15H2;(H,6,7)/t16-,20+;/m1./s1
InChIKeyKFODREYSZBWXKO-PXPMWPIZSA-N
MW549.57 g/mol
LogP0.98
Rot. Bonds4

About [(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

[(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 (PubChem CID 155825589) has the molecular formula C22H30F3N5O6S and a molecular weight of 549.57 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID155825589
Molecular FormulaC22H30F3N5O6S
Molecular Weight549.57 g/mol
Exact Mass549.19
IUPAC Name[(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
SMILESO=C(N1CCOCC1)[C@]12CCCN(S(=O)(=O)C3CC3)C[C@H]1CN(c1ncccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29N5O4S.C2HF3O2/c26-18(23-9-11-29-12-10-23)20-5-1-8-25(30(27,28)17-3-4-17)14-16(20)13-24(15-20)19-21-6-2-7-22-19;3-2(4,5)1(6)7/h2,6-7,16-17H,1,3-5,8-15H2;(H,6,7)/t16-,20+;/m1./s1
InChIKeyKFODREYSZBWXKO-PXPMWPIZSA-N
XLogP0.98
TPSA133.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.57
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(N1CCOCC1)[C@]12CCCN(S(=O)(=O)C3CC3)C[C@H]1CN(c1ncccn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of [(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?
The InChIKey is KFODREYSZBWXKO-PXPMWPIZSA-N. The full InChI is InChI=1S/C20H29N5O4S.C2HF3O2/c26-18(23-9-11-29-12-10-23)20-5-1-8-25(30(27,28)17-3-4-17)14-16(20)13-24(15-20)19-21-6-2-7-22-19;3-2(4,5)1(6)7/h2,6-7,16-17H,1,3-5,8-15H2;(H,6,7)/t16-,20+;/m1./s1.
What are the key properties of [(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?
[(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 has a molecular weight of 549.57 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 155825589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).