4-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxymethyl]-2-methyl-1,3-thiazole

C17H21FN4OS — CID 97421499

IUPAC4-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxymethyl]-2-methyl-1,3-thiazole
SMILESCc1nc(COC[C@@]23CCC[C@@H]2CN(c2ncc(F)cn2)C3)cs1
InChIInChI=1S/C17H21FN4OS/c1-12-21-15(9-24-12)8-23-11-17-4-2-3-13(17)7-22(10-17)16-19-5-14(18)6-20-16/h5-6,9,13H,2-4,7-8,10-11H2,1H3/t13-,17+/m1/s1
InChIKeyDMLCKUHVOHTWMR-DYVFJYSZSA-N
MW348.45 g/mol
LogP3.20
Rot. Bonds5

About 4-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxymethyl]-2-methyl-1,3-thiazole

4-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxymethyl]-2-methyl-1,3-thiazole (PubChem CID 97421499) has the molecular formula C17H21FN4OS and a molecular weight of 348.45 g/mol. Its IUPAC name is 4-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxymethyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxymethyl]-2-methyl-1,3-thiazole
PubChem CID97421499
Molecular FormulaC17H21FN4OS
Molecular Weight348.45 g/mol
Exact Mass348.14
IUPAC Name4-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxymethyl]-2-methyl-1,3-thiazole
SMILESCc1nc(COC[C@@]23CCC[C@@H]2CN(c2ncc(F)cn2)C3)cs1
InChIInChI=1S/C17H21FN4OS/c1-12-21-15(9-24-12)8-23-11-17-4-2-3-13(17)7-22(10-17)16-19-5-14(18)6-20-16/h5-6,9,13H,2-4,7-8,10-11H2,1H3/t13-,17+/m1/s1
InChIKeyDMLCKUHVOHTWMR-DYVFJYSZSA-N
XLogP3.20
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxymethyl]-2-methyl-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxymethyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxymethyl]-2-methyl-1,3-thiazole (CID 97421499) is 4-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxymethyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxymethyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxymethyl]-2-methyl-1,3-thiazole is Cc1nc(COC[C@@]23CCC[C@@H]2CN(c2ncc(F)cn2)C3)cs1.
What is the InChIKey of 4-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxymethyl]-2-methyl-1,3-thiazole?
The InChIKey is DMLCKUHVOHTWMR-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H21FN4OS/c1-12-21-15(9-24-12)8-23-11-17-4-2-3-13(17)7-22(10-17)16-19-5-14(18)6-20-16/h5-6,9,13H,2-4,7-8,10-11H2,1H3/t13-,17+/m1/s1.
What are the key properties of 4-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxymethyl]-2-methyl-1,3-thiazole?
4-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxymethyl]-2-methyl-1,3-thiazole has a molecular weight of 348.45 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxymethyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 97421499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).