(3aS,6aS)-4-[(4-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C19H20FN3O — CID 131685676

IUPAC(3aS,6aS)-4-[(4-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESO=C1C[C@H]2[C@H](CCN2Cc2ccncc2)N1Cc1ccc(F)cc1
InChIInChI=1S/C19H20FN3O/c20-16-3-1-14(2-4-16)13-23-17-7-10-22(18(17)11-19(23)24)12-15-5-8-21-9-6-15/h1-6,8-9,17-18H,7,10-13H2/t17-,18-/m0/s1
InChIKeyZMFUSOWKTYLTGD-ROUUACIJSA-N
MW325.39 g/mol
LogP2.60
Rot. Bonds4

About (3aS,6aS)-4-[(4-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

(3aS,6aS)-4-[(4-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 131685676) has the molecular formula C19H20FN3O and a molecular weight of 325.39 g/mol. Its IUPAC name is (3aS,6aS)-4-[(4-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aS,6aS)-4-[(4-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID131685676
Molecular FormulaC19H20FN3O
Molecular Weight325.39 g/mol
Exact Mass325.16
IUPAC Name(3aS,6aS)-4-[(4-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESO=C1C[C@H]2[C@H](CCN2Cc2ccncc2)N1Cc1ccc(F)cc1
InChIInChI=1S/C19H20FN3O/c20-16-3-1-14(2-4-16)13-23-17-7-10-22(18(17)11-19(23)24)12-15-5-8-21-9-6-15/h1-6,8-9,17-18H,7,10-13H2/t17-,18-/m0/s1
InChIKeyZMFUSOWKTYLTGD-ROUUACIJSA-N
XLogP2.60
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,6aS)-4-[(4-fluorophenyl)methyl]-1-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685521
(3aS,6aR)-4-(pyridin-4-ylmethyl)-1-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155864491
(3aS,6aS)-4-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685698
(3aS,6aS)-4-benzyl-1-[(2,3-difluorophenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685444
(3aR,8aR)-4-[(4-fluorophenyl)methyl]-1-(quinolin-8-ylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one
CID 110136746
(3aS,6aR)-1-(furan-3-ylmethyl)-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124806692
(3aR,7aR)-1-[(4-fluorophenyl)methyl]-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97422947
(3aS,6aS)-1-[(1-ethylpyrazol-4-yl)methyl]-4-[(4-methylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 155875295
(3aR,7aR)-1-(furan-2-ylmethyl)-4-(pyridin-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379334
(3aS,6aS)-4-(pyridin-3-ylmethyl)-1-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685692
(3aR,7aS)-1-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one
CID 97379184
(3aS,6aS)-1-[[4-(diethylamino)phenyl]methyl]-4-[(4-methylsulfonylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 155874912

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-4-[(4-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aS,6aS)-4-[(4-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 131685676) is (3aS,6aS)-4-[(4-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aS,6aS)-4-[(4-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aS,6aS)-4-[(4-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is O=C1C[C@H]2[C@H](CCN2Cc2ccncc2)N1Cc1ccc(F)cc1.
What is the InChIKey of (3aS,6aS)-4-[(4-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is ZMFUSOWKTYLTGD-ROUUACIJSA-N. The full InChI is InChI=1S/C19H20FN3O/c20-16-3-1-14(2-4-16)13-23-17-7-10-22(18(17)11-19(23)24)12-15-5-8-21-9-6-15/h1-6,8-9,17-18H,7,10-13H2/t17-,18-/m0/s1.
What are the key properties of (3aS,6aS)-4-[(4-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aS,6aS)-4-[(4-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 325.39 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-4-[(4-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 131685676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).