5-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-2-[2-(trifluoromethoxy)phenyl]-6H-pyrrolo[3,4-d][1,3]thiazol-4-one

C18H18F3N3O3S — CID 178131577

IUPAC5-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-2-[2-(trifluoromethoxy)phenyl]-6H-pyrrolo[3,4-d][1,3]thiazol-4-one
SMILESCOC[C@@H]1C[C@@H](N2Cc3sc(-c4ccccc4OC(F)(F)F)nc3C2=O)CN1
InChIInChI=1S/C18H18F3N3O3S/c1-26-9-10-6-11(7-22-10)24-8-14-15(17(24)25)23-16(28-14)12-4-2-3-5-13(12)27-18(19,20)21/h2-5,10-11,22H,6-9H2,1H3/t10-,11+/m0/s1
InChIKeyNKQIVDCQLJEEIF-WDEREUQCSA-N
MW413.42 g/mol
LogP3.04
Rot. Bonds5

About 5-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-2-[2-(trifluoromethoxy)phenyl]-6H-pyrrolo[3,4-d][1,3]thiazol-4-one

5-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-2-[2-(trifluoromethoxy)phenyl]-6H-pyrrolo[3,4-d][1,3]thiazol-4-one (PubChem CID 178131577) has the molecular formula C18H18F3N3O3S and a molecular weight of 413.42 g/mol. Its IUPAC name is 5-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-2-[2-(trifluoromethoxy)phenyl]-6H-pyrrolo[3,4-d][1,3]thiazol-4-one.

Molecular Properties

Compound Name5-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-2-[2-(trifluoromethoxy)phenyl]-6H-pyrrolo[3,4-d][1,3]thiazol-4-one
PubChem CID178131577
Molecular FormulaC18H18F3N3O3S
Molecular Weight413.42 g/mol
Exact Mass413.10
IUPAC Name5-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-2-[2-(trifluoromethoxy)phenyl]-6H-pyrrolo[3,4-d][1,3]thiazol-4-one
SMILESCOC[C@@H]1C[C@@H](N2Cc3sc(-c4ccccc4OC(F)(F)F)nc3C2=O)CN1
InChIInChI=1S/C18H18F3N3O3S/c1-26-9-10-6-11(7-22-10)24-8-14-15(17(24)25)23-16(28-14)12-4-2-3-5-13(12)27-18(19,20)21/h2-5,10-11,22H,6-9H2,1H3/t10-,11+/m0/s1
InChIKeyNKQIVDCQLJEEIF-WDEREUQCSA-N
XLogP3.04
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-2-[2-(trifluoromethoxy)phenyl]-6H-pyrrolo[3,4-d][1,3]thiazol-4-one?
The IUPAC name of 5-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-2-[2-(trifluoromethoxy)phenyl]-6H-pyrrolo[3,4-d][1,3]thiazol-4-one (CID 178131577) is 5-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-2-[2-(trifluoromethoxy)phenyl]-6H-pyrrolo[3,4-d][1,3]thiazol-4-one.
What is the SMILES notation for 5-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-2-[2-(trifluoromethoxy)phenyl]-6H-pyrrolo[3,4-d][1,3]thiazol-4-one?
The canonical SMILES for 5-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-2-[2-(trifluoromethoxy)phenyl]-6H-pyrrolo[3,4-d][1,3]thiazol-4-one is COC[C@@H]1C[C@@H](N2Cc3sc(-c4ccccc4OC(F)(F)F)nc3C2=O)CN1.
What is the InChIKey of 5-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-2-[2-(trifluoromethoxy)phenyl]-6H-pyrrolo[3,4-d][1,3]thiazol-4-one?
The InChIKey is NKQIVDCQLJEEIF-WDEREUQCSA-N. The full InChI is InChI=1S/C18H18F3N3O3S/c1-26-9-10-6-11(7-22-10)24-8-14-15(17(24)25)23-16(28-14)12-4-2-3-5-13(12)27-18(19,20)21/h2-5,10-11,22H,6-9H2,1H3/t10-,11+/m0/s1.
What are the key properties of 5-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-2-[2-(trifluoromethoxy)phenyl]-6H-pyrrolo[3,4-d][1,3]thiazol-4-one?
5-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-2-[2-(trifluoromethoxy)phenyl]-6H-pyrrolo[3,4-d][1,3]thiazol-4-one has a molecular weight of 413.42 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-2-[2-(trifluoromethoxy)phenyl]-6H-pyrrolo[3,4-d][1,3]thiazol-4-one is sourced from PubChem (CID 178131577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).