[(3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone

C15H17FN6O — CID 97459108

IUPAC[(3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CC[C@@H]3[C@@H]2CCN3c2ncc(F)cn2)cn1
InChIInChI=1S/C15H17FN6O/c1-20-9-10(6-19-20)14(23)21-4-2-13-12(21)3-5-22(13)15-17-7-11(16)8-18-15/h6-9,12-13H,2-5H2,1H3/t12-,13+/m0/s1
InChIKeyLTHUFGMDWHIIQQ-QWHCGFSZSA-N
MW316.34 g/mol
LogP0.84
Rot. Bonds2

About [(3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone

[(3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone (PubChem CID 97459108) has the molecular formula C15H17FN6O and a molecular weight of 316.34 g/mol. Its IUPAC name is [(3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone
PubChem CID97459108
Molecular FormulaC15H17FN6O
Molecular Weight316.34 g/mol
Exact Mass316.14
IUPAC Name[(3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CC[C@@H]3[C@@H]2CCN3c2ncc(F)cn2)cn1
InChIInChI=1S/C15H17FN6O/c1-20-9-10(6-19-20)14(23)21-4-2-13-12(21)3-5-22(13)15-17-7-11(16)8-18-15/h6-9,12-13H,2-5H2,1H3/t12-,13+/m0/s1
InChIKeyLTHUFGMDWHIIQQ-QWHCGFSZSA-N
XLogP0.84
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of [(3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone (CID 97459108) is [(3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [(3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for [(3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone is Cn1cc(C(=O)N2CC[C@@H]3[C@@H]2CCN3c2ncc(F)cn2)cn1.
What is the InChIKey of [(3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone?
The InChIKey is LTHUFGMDWHIIQQ-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H17FN6O/c1-20-9-10(6-19-20)14(23)21-4-2-13-12(21)3-5-22(13)15-17-7-11(16)8-18-15/h6-9,12-13H,2-5H2,1H3/t12-,13+/m0/s1.
What are the key properties of [(3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone?
[(3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone has a molecular weight of 316.34 g/mol, XLogP of 0.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 97459108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).