[(3aR,6aR)-5-(8-fluoroquinazolin-4-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone

C19H19FN6O — CID 154849856

IUPAC[(3aR,6aR)-5-(8-fluoroquinazolin-4-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CC[C@@H]3CN(c4ncnc5c(F)cccc45)C[C@@H]32)n[nH]1
InChIInChI=1S/C19H19FN6O/c1-11-7-15(24-23-11)19(27)26-6-5-12-8-25(9-16(12)26)18-13-3-2-4-14(20)17(13)21-10-22-18/h2-4,7,10,12,16H,5-6,8-9H2,1H3,(H,23,24)/t12-,16+/m1/s1
InChIKeyJBKVIYUZQMXSGC-WBMJQRKESA-N
MW366.40 g/mol
LogP2.15
Rot. Bonds2

About [(3aR,6aR)-5-(8-fluoroquinazolin-4-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone

[(3aR,6aR)-5-(8-fluoroquinazolin-4-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone (PubChem CID 154849856) has the molecular formula C19H19FN6O and a molecular weight of 366.40 g/mol. Its IUPAC name is [(3aR,6aR)-5-(8-fluoroquinazolin-4-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aR)-5-(8-fluoroquinazolin-4-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
PubChem CID154849856
Molecular FormulaC19H19FN6O
Molecular Weight366.40 g/mol
Exact Mass366.16
IUPAC Name[(3aR,6aR)-5-(8-fluoroquinazolin-4-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CC[C@@H]3CN(c4ncnc5c(F)cccc45)C[C@@H]32)n[nH]1
InChIInChI=1S/C19H19FN6O/c1-11-7-15(24-23-11)19(27)26-6-5-12-8-25(9-16(12)26)18-13-3-2-4-14(20)17(13)21-10-22-18/h2-4,7,10,12,16H,5-6,8-9H2,1H3,(H,23,24)/t12-,16+/m1/s1
InChIKeyJBKVIYUZQMXSGC-WBMJQRKESA-N
XLogP2.15
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aR)-5-(8-fluoroquinazolin-4-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [(3aR,6aR)-5-(8-fluoroquinazolin-4-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone (CID 154849856) is [(3aR,6aR)-5-(8-fluoroquinazolin-4-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [(3aR,6aR)-5-(8-fluoroquinazolin-4-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [(3aR,6aR)-5-(8-fluoroquinazolin-4-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone is Cc1cc(C(=O)N2CC[C@@H]3CN(c4ncnc5c(F)cccc45)C[C@@H]32)n[nH]1.
What is the InChIKey of [(3aR,6aR)-5-(8-fluoroquinazolin-4-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The InChIKey is JBKVIYUZQMXSGC-WBMJQRKESA-N. The full InChI is InChI=1S/C19H19FN6O/c1-11-7-15(24-23-11)19(27)26-6-5-12-8-25(9-16(12)26)18-13-3-2-4-14(20)17(13)21-10-22-18/h2-4,7,10,12,16H,5-6,8-9H2,1H3,(H,23,24)/t12-,16+/m1/s1.
What are the key properties of [(3aR,6aR)-5-(8-fluoroquinazolin-4-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
[(3aR,6aR)-5-(8-fluoroquinazolin-4-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone has a molecular weight of 366.40 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aR)-5-(8-fluoroquinazolin-4-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 154849856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).