(3aR,6aS)-2-[(3-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C17H19FN4 — CID 97453042

IUPAC(3aR,6aS)-2-[(3-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESFc1cccc(CN2C[C@@H]3CN(c4ncccn4)C[C@@H]3C2)c1
InChIInChI=1S/C17H19FN4/c18-16-4-1-3-13(7-16)8-21-9-14-11-22(12-15(14)10-21)17-19-5-2-6-20-17/h1-7,14-15H,8-12H2/t14-,15+
InChIKeyALEBMQQYHNWJTG-GASCZTMLSA-N
MW298.36 g/mol
LogP2.18
Rot. Bonds3

About (3aR,6aS)-2-[(3-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

(3aR,6aS)-2-[(3-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 97453042) has the molecular formula C17H19FN4 and a molecular weight of 298.36 g/mol. Its IUPAC name is (3aR,6aS)-2-[(3-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-2-[(3-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID97453042
Molecular FormulaC17H19FN4
Molecular Weight298.36 g/mol
Exact Mass298.16
IUPAC Name(3aR,6aS)-2-[(3-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESFc1cccc(CN2C[C@@H]3CN(c4ncccn4)C[C@@H]3C2)c1
InChIInChI=1S/C17H19FN4/c18-16-4-1-3-13(7-16)8-21-9-14-11-22(12-15(14)10-21)17-19-5-2-6-20-17/h1-7,14-15H,8-12H2/t14-,15+
InChIKeyALEBMQQYHNWJTG-GASCZTMLSA-N
XLogP2.18
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-[(3-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aS)-2-[(3-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 97453042) is (3aR,6aS)-2-[(3-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-2-[(3-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-2-[(3-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is Fc1cccc(CN2C[C@@H]3CN(c4ncccn4)C[C@@H]3C2)c1.
What is the InChIKey of (3aR,6aS)-2-[(3-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is ALEBMQQYHNWJTG-GASCZTMLSA-N. The full InChI is InChI=1S/C17H19FN4/c18-16-4-1-3-13(7-16)8-21-9-14-11-22(12-15(14)10-21)17-19-5-2-6-20-17/h1-7,14-15H,8-12H2/t14-,15+.
What are the key properties of (3aR,6aS)-2-[(3-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
(3aR,6aS)-2-[(3-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 298.36 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-[(3-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 97453042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).