2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-6-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole

C19H21FN6OS — CID 90282372

IUPAC2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-6-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole
SMILESCOc1cc(-c2cn[nH]c2)cc(F)c1-c1nnc(N2C[C@H]3CN(C)C[C@H]3C2)s1
InChIInChI=1S/C19H21FN6OS/c1-25-7-13-9-26(10-14(13)8-25)19-24-23-18(28-19)17-15(20)3-11(4-16(17)27-2)12-5-21-22-6-12/h3-6,13-14H,7-10H2,1-2H3,(H,21,22)/t13-,14+
InChIKeyCVRARXOOPLRKIA-OKILXGFUSA-N
MW400.48 g/mol
LogP2.74
Rot. Bonds4

About 2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-6-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole

2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-6-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole (PubChem CID 90282372) has the molecular formula C19H21FN6OS and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-6-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-6-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole
PubChem CID90282372
Molecular FormulaC19H21FN6OS
Molecular Weight400.48 g/mol
Exact Mass400.15
IUPAC Name2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-6-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole
SMILESCOc1cc(-c2cn[nH]c2)cc(F)c1-c1nnc(N2C[C@H]3CN(C)C[C@H]3C2)s1
InChIInChI=1S/C19H21FN6OS/c1-25-7-13-9-26(10-14(13)8-25)19-24-23-18(28-19)17-15(20)3-11(4-16(17)27-2)12-5-21-22-6-12/h3-6,13-14H,7-10H2,1-2H3,(H,21,22)/t13-,14+
InChIKeyCVRARXOOPLRKIA-OKILXGFUSA-N
XLogP2.74
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-6-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-6-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole (CID 90282372) is 2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-6-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-6-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-6-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole is COc1cc(-c2cn[nH]c2)cc(F)c1-c1nnc(N2C[C@H]3CN(C)C[C@H]3C2)s1.
What is the InChIKey of 2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-6-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole?
The InChIKey is CVRARXOOPLRKIA-OKILXGFUSA-N. The full InChI is InChI=1S/C19H21FN6OS/c1-25-7-13-9-26(10-14(13)8-25)19-24-23-18(28-19)17-15(20)3-11(4-16(17)27-2)12-5-21-22-6-12/h3-6,13-14H,7-10H2,1-2H3,(H,21,22)/t13-,14+.
What are the key properties of 2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-6-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole?
2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-6-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole has a molecular weight of 400.48 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-6-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole is sourced from PubChem (CID 90282372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).