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

C19H22FN3 — CID 97422874

IUPAC(3aR,6aS)-2-[(3-fluorophenyl)methyl]-5-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESFc1cccc(CN2C[C@@H]3CN(Cc4ccccn4)C[C@@H]3C2)c1
InChIInChI=1S/C19H22FN3/c20-18-5-3-4-15(8-18)9-22-10-16-12-23(13-17(16)11-22)14-19-6-1-2-7-21-19/h1-8,16-17H,9-14H2/t16-,17+
InChIKeyMMKPKLNHWJQQNK-CALCHBBNSA-N
MW311.40 g/mol
LogP2.78
Rot. Bonds4

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

(3aR,6aS)-2-[(3-fluorophenyl)methyl]-5-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 97422874) has the molecular formula C19H22FN3 and a molecular weight of 311.40 g/mol. Its IUPAC name is (3aR,6aS)-2-[(3-fluorophenyl)methyl]-5-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-2-[(3-fluorophenyl)methyl]-5-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID97422874
Molecular FormulaC19H22FN3
Molecular Weight311.40 g/mol
Exact Mass311.18
IUPAC Name(3aR,6aS)-2-[(3-fluorophenyl)methyl]-5-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESFc1cccc(CN2C[C@@H]3CN(Cc4ccccn4)C[C@@H]3C2)c1
InChIInChI=1S/C19H22FN3/c20-18-5-3-4-15(8-18)9-22-10-16-12-23(13-17(16)11-22)14-19-6-1-2-7-21-19/h1-8,16-17H,9-14H2/t16-,17+
InChIKeyMMKPKLNHWJQQNK-CALCHBBNSA-N
XLogP2.78
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-[(3-fluorophenyl)methyl]-5-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aS)-2-[(3-fluorophenyl)methyl]-5-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 97422874) is (3aR,6aS)-2-[(3-fluorophenyl)methyl]-5-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-2-[(3-fluorophenyl)methyl]-5-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-2-[(3-fluorophenyl)methyl]-5-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is Fc1cccc(CN2C[C@@H]3CN(Cc4ccccn4)C[C@@H]3C2)c1.
What is the InChIKey of (3aR,6aS)-2-[(3-fluorophenyl)methyl]-5-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is MMKPKLNHWJQQNK-CALCHBBNSA-N. The full InChI is InChI=1S/C19H22FN3/c20-18-5-3-4-15(8-18)9-22-10-16-12-23(13-17(16)11-22)14-19-6-1-2-7-21-19/h1-8,16-17H,9-14H2/t16-,17+.
What are the key properties of (3aR,6aS)-2-[(3-fluorophenyl)methyl]-5-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
(3aR,6aS)-2-[(3-fluorophenyl)methyl]-5-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 311.40 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-[(3-fluorophenyl)methyl]-5-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 97422874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).