3-[4-[(3aR,6aS)-1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole

C26H28FN5O3 — CID 154679437

IUPAC3-[4-[(3aR,6aS)-1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole
SMILESCOCCOc1cc2[nH]nc(-c3cc(-c4ccc(N5CC[C@H]6[C@H]5CCN6C)cc4)no3)c2cc1F
InChIInChI=1S/C26H28FN5O3/c1-31-9-7-23-22(31)8-10-32(23)17-5-3-16(4-6-17)20-14-25(35-30-20)26-18-13-19(27)24(34-12-11-33-2)15-21(18)28-29-26/h3-6,13-15,22-23H,7-12H2,1-2H3,(H,28,29)/t22-,23+/m0/s1
InChIKeyRLQILMWMKWTTPC-XZOQPEGZSA-N
MW477.54 g/mol
LogP4.33
Rot. Bonds7

About 3-[4-[(3aR,6aS)-1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole

3-[4-[(3aR,6aS)-1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole (PubChem CID 154679437) has the molecular formula C26H28FN5O3 and a molecular weight of 477.54 g/mol. Its IUPAC name is 3-[4-[(3aR,6aS)-1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-[4-[(3aR,6aS)-1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole
PubChem CID154679437
Molecular FormulaC26H28FN5O3
Molecular Weight477.54 g/mol
Exact Mass477.22
IUPAC Name3-[4-[(3aR,6aS)-1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole
SMILESCOCCOc1cc2[nH]nc(-c3cc(-c4ccc(N5CC[C@H]6[C@H]5CCN6C)cc4)no3)c2cc1F
InChIInChI=1S/C26H28FN5O3/c1-31-9-7-23-22(31)8-10-32(23)17-5-3-16(4-6-17)20-14-25(35-30-20)26-18-13-19(27)24(34-12-11-33-2)15-21(18)28-29-26/h3-6,13-15,22-23H,7-12H2,1-2H3,(H,28,29)/t22-,23+/m0/s1
InChIKeyRLQILMWMKWTTPC-XZOQPEGZSA-N
XLogP4.33
TPSA79.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[4-[(3aR,6aS)-1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3aR,6aS)-1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole?
The IUPAC name of 3-[4-[(3aR,6aS)-1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole (CID 154679437) is 3-[4-[(3aR,6aS)-1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole.
What is the SMILES notation for 3-[4-[(3aR,6aS)-1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole?
The canonical SMILES for 3-[4-[(3aR,6aS)-1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole is COCCOc1cc2[nH]nc(-c3cc(-c4ccc(N5CC[C@H]6[C@H]5CCN6C)cc4)no3)c2cc1F.
What is the InChIKey of 3-[4-[(3aR,6aS)-1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole?
The InChIKey is RLQILMWMKWTTPC-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H28FN5O3/c1-31-9-7-23-22(31)8-10-32(23)17-5-3-16(4-6-17)20-14-25(35-30-20)26-18-13-19(27)24(34-12-11-33-2)15-21(18)28-29-26/h3-6,13-15,22-23H,7-12H2,1-2H3,(H,28,29)/t22-,23+/m0/s1.
What are the key properties of 3-[4-[(3aR,6aS)-1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole?
3-[4-[(3aR,6aS)-1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole has a molecular weight of 477.54 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3aR,6aS)-1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole is sourced from PubChem (CID 154679437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).