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

C15H19FN6 — CID 97386457

IUPAC(3aR,6aS)-4-(5-fluoropyrimidin-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESCn1cc(CN2CC[C@@H]3[C@@H]2CCN3c2ncc(F)cn2)cn1
InChIInChI=1S/C15H19FN6/c1-20-9-11(6-19-20)10-21-4-2-14-13(21)3-5-22(14)15-17-7-12(16)8-18-15/h6-9,13-14H,2-5,10H2,1H3/t13-,14+/m0/s1
InChIKeyZLUWAPWLZMYIAH-UONOGXRCSA-N
MW302.36 g/mol
LogP1.20
Rot. Bonds3

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

(3aR,6aS)-4-(5-fluoropyrimidin-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (PubChem CID 97386457) has the molecular formula C15H19FN6 and a molecular weight of 302.36 g/mol. Its IUPAC name is (3aR,6aS)-4-(5-fluoropyrimidin-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-4-(5-fluoropyrimidin-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
PubChem CID97386457
Molecular FormulaC15H19FN6
Molecular Weight302.36 g/mol
Exact Mass302.17
IUPAC Name(3aR,6aS)-4-(5-fluoropyrimidin-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESCn1cc(CN2CC[C@@H]3[C@@H]2CCN3c2ncc(F)cn2)cn1
InChIInChI=1S/C15H19FN6/c1-20-9-11(6-19-20)10-21-4-2-14-13(21)3-5-22(14)15-17-7-12(16)8-18-15/h6-9,13-14H,2-5,10H2,1H3/t13-,14+/m0/s1
InChIKeyZLUWAPWLZMYIAH-UONOGXRCSA-N
XLogP1.20
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[(1S,4R)-5-(3-fluoropropyl)-2,5-diazabicyclo[2.2.1]hept-2-yl]-2-(1-methyl-1H-pyrazol-4-yl)pyrimidine-5-carbonitrile
CID 155405496
2-[(4-Methylpyrazol-1-yl)methyl]-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidine
CID 56780376
[(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
1-[[(2R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole
CID 95307676
(2S,3R)-1-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine
CID 97470964
2-[(3aR,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole
CID 124228830
5-Fluoro-2-[4-[4-(4-methylpyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine
CID 59144861
4-[(1S,4R)-5-(3-fluoropropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile
CID 150869435
2-[(3aR,6aS)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole
CID 97386551
2-[(3aS,6aS)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole
CID 97386552
(5R)-7-(5-fluoropyrimidin-2-yl)-2-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane
CID 97450250
(5S)-7-(5-fluoropyrimidin-2-yl)-2-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane
CID 97450251

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-4-(5-fluoropyrimidin-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The IUPAC name of (3aR,6aS)-4-(5-fluoropyrimidin-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (CID 97386457) is (3aR,6aS)-4-(5-fluoropyrimidin-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.
What is the SMILES notation for (3aR,6aS)-4-(5-fluoropyrimidin-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The canonical SMILES for (3aR,6aS)-4-(5-fluoropyrimidin-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is Cn1cc(CN2CC[C@@H]3[C@@H]2CCN3c2ncc(F)cn2)cn1.
What is the InChIKey of (3aR,6aS)-4-(5-fluoropyrimidin-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The InChIKey is ZLUWAPWLZMYIAH-UONOGXRCSA-N. The full InChI is InChI=1S/C15H19FN6/c1-20-9-11(6-19-20)10-21-4-2-14-13(21)3-5-22(14)15-17-7-12(16)8-18-15/h6-9,13-14H,2-5,10H2,1H3/t13-,14+/m0/s1.
What are the key properties of (3aR,6aS)-4-(5-fluoropyrimidin-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
(3aR,6aS)-4-(5-fluoropyrimidin-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole has a molecular weight of 302.36 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-4-(5-fluoropyrimidin-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is sourced from PubChem (CID 97386457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).