[(2S,3aS,6aS)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid

C20H22F3N3O4S — CID 127021417

IUPAC[(2S,3aS,6aS)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCn1cccc1C(=O)N1C[C@@H]2C[C@@H](c3nc(C4CC4)cs3)O[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N3O2S.C2HF3O2/c1-20-6-2-3-14(20)18(22)21-8-12-7-15(23-16(12)9-21)17-19-13(10-24-17)11-4-5-11;3-2(4,5)1(6)7/h2-3,6,10-12,15-16H,4-5,7-9H2,1H3;(H,6,7)/t12-,15-,16+;/m0./s1
InChIKeyIJVBRPMHUSRKRW-RXAPEJBRSA-N
MW457.47 g/mol
LogP3.59
Rot. Bonds3

About [(2S,3aS,6aS)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid

[(2S,3aS,6aS)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 127021417) has the molecular formula C20H22F3N3O4S and a molecular weight of 457.47 g/mol. Its IUPAC name is [(2S,3aS,6aS)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2S,3aS,6aS)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID127021417
Molecular FormulaC20H22F3N3O4S
Molecular Weight457.47 g/mol
Exact Mass457.13
IUPAC Name[(2S,3aS,6aS)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCn1cccc1C(=O)N1C[C@@H]2C[C@@H](c3nc(C4CC4)cs3)O[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N3O2S.C2HF3O2/c1-20-6-2-3-14(20)18(22)21-8-12-7-15(23-16(12)9-21)17-19-13(10-24-17)11-4-5-11;3-2(4,5)1(6)7/h2-3,6,10-12,15-16H,4-5,7-9H2,1H3;(H,6,7)/t12-,15-,16+;/m0./s1
InChIKeyIJVBRPMHUSRKRW-RXAPEJBRSA-N
XLogP3.59
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S,3aS,6aS)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3aS,6aS)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(2S,3aS,6aS)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 127021417) is [(2S,3aS,6aS)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2S,3aS,6aS)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2S,3aS,6aS)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid is Cn1cccc1C(=O)N1C[C@@H]2C[C@@H](c3nc(C4CC4)cs3)O[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of [(2S,3aS,6aS)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is IJVBRPMHUSRKRW-RXAPEJBRSA-N. The full InChI is InChI=1S/C18H21N3O2S.C2HF3O2/c1-20-6-2-3-14(20)18(22)21-8-12-7-15(23-16(12)9-21)17-19-13(10-24-17)11-4-5-11;3-2(4,5)1(6)7/h2-3,6,10-12,15-16H,4-5,7-9H2,1H3;(H,6,7)/t12-,15-,16+;/m0./s1.
What are the key properties of [(2S,3aS,6aS)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid?
[(2S,3aS,6aS)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 457.47 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS,6aS)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).