4-[[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

C18H23F6N3O6S2 — CID 155823575

IUPAC4-[[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CC[C@H]3[C@H]2CCN3S(=O)(=O)C2CC2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O2S2.2C2HF3O2/c1-10-15-11(9-20-10)8-16-6-4-14-13(16)5-7-17(14)21(18,19)12-2-3-12;2*3-2(4,5)1(6)7/h9,12-14H,2-8H2,1H3;2*(H,6,7)/t13-,14+;;/m1../s1
InChIKeyQKOOVPWEUIXNFQ-BQFBZIMZSA-N
MW555.52 g/mol
LogP2.86
Rot. Bonds4

About 4-[[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

4-[[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155823575) has the molecular formula C18H23F6N3O6S2 and a molecular weight of 555.52 g/mol. Its IUPAC name is 4-[[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155823575
Molecular FormulaC18H23F6N3O6S2
Molecular Weight555.52 g/mol
Exact Mass555.09
IUPAC Name4-[[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CC[C@H]3[C@H]2CCN3S(=O)(=O)C2CC2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O2S2.2C2HF3O2/c1-10-15-11(9-20-10)8-16-6-4-14-13(16)5-7-17(14)21(18,19)12-2-3-12;2*3-2(4,5)1(6)7/h9,12-14H,2-8H2,1H3;2*(H,6,7)/t13-,14+;;/m1../s1
InChIKeyQKOOVPWEUIXNFQ-BQFBZIMZSA-N
XLogP2.86
TPSA128.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.52
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155823575) is 4-[[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CN2CC[C@H]3[C@H]2CCN3S(=O)(=O)C2CC2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QKOOVPWEUIXNFQ-BQFBZIMZSA-N. The full InChI is InChI=1S/C14H21N3O2S2.2C2HF3O2/c1-10-15-11(9-20-10)8-16-6-4-14-13(16)5-7-17(14)21(18,19)12-2-3-12;2*3-2(4,5)1(6)7/h9,12-14H,2-8H2,1H3;2*(H,6,7)/t13-,14+;;/m1../s1.
What are the key properties of 4-[[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
4-[[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 555.52 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155823575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).