4-[[1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)

C21H26F9N3O6S — CID 155827571

IUPAC4-[[1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CCC3C2CCN3CC2CC2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3S.3C2HF3O2/c1-11-16-13(10-19-11)9-18-7-5-14-15(18)4-6-17(14)8-12-2-3-12;3*3-2(4,5)1(6)7/h10,12,14-15H,2-9H2,1H3;3*(H,6,7)
InChIKeyGXMOAXOIAYSAPW-UHFFFAOYSA-N
MW619.50 g/mol
LogP4.41
Rot. Bonds4

About 4-[[1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)

4-[[1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155827571) has the molecular formula C21H26F9N3O6S and a molecular weight of 619.50 g/mol. Its IUPAC name is 4-[[1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[[1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
PubChem CID155827571
Molecular FormulaC21H26F9N3O6S
Molecular Weight619.50 g/mol
Exact Mass619.14
IUPAC Name4-[[1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CCC3C2CCN3CC2CC2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3S.3C2HF3O2/c1-11-16-13(10-19-11)9-18-7-5-14-15(18)4-6-17(14)8-12-2-3-12;3*3-2(4,5)1(6)7/h10,12,14-15H,2-9H2,1H3;3*(H,6,7)
InChIKeyGXMOAXOIAYSAPW-UHFFFAOYSA-N
XLogP4.41
TPSA131.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.50
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[[1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) (CID 155827571) is 4-[[1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[[1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[[1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) is Cc1nc(CN2CCC3C2CCN3CC2CC2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is GXMOAXOIAYSAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S.3C2HF3O2/c1-11-16-13(10-19-11)9-18-7-5-14-15(18)4-6-17(14)8-12-2-3-12;3*3-2(4,5)1(6)7/h10,12,14-15H,2-9H2,1H3;3*(H,6,7).
What are the key properties of 4-[[1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)?
4-[[1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 619.50 g/mol, XLogP of 4.41, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155827571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).