(3aR,7aR)-1-[(4-fluorophenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

C21H24FN3O — CID 97379374

IUPAC(3aR,7aR)-1-[(4-fluorophenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESCc1cccc(CN2C(=O)CC[C@@H]3[C@H]2CCN3Cc2ccc(F)cc2)n1
InChIInChI=1S/C21H24FN3O/c1-15-3-2-4-18(23-15)14-25-20-11-12-24(19(20)9-10-21(25)26)13-16-5-7-17(22)8-6-16/h2-8,19-20H,9-14H2,1H3/t19-,20-/m1/s1
InChIKeyVYPBGVQPCLQZDK-WOJBJXKFSA-N
MW353.44 g/mol
LogP3.29
Rot. Bonds4

About (3aR,7aR)-1-[(4-fluorophenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

(3aR,7aR)-1-[(4-fluorophenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (PubChem CID 97379374) has the molecular formula C21H24FN3O and a molecular weight of 353.44 g/mol. Its IUPAC name is (3aR,7aR)-1-[(4-fluorophenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(3aR,7aR)-1-[(4-fluorophenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
PubChem CID97379374
Molecular FormulaC21H24FN3O
Molecular Weight353.44 g/mol
Exact Mass353.19
IUPAC Name(3aR,7aR)-1-[(4-fluorophenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESCc1cccc(CN2C(=O)CC[C@@H]3[C@H]2CCN3Cc2ccc(F)cc2)n1
InChIInChI=1S/C21H24FN3O/c1-15-3-2-4-18(23-15)14-25-20-11-12-24(19(20)9-10-21(25)26)13-16-5-7-17(22)8-6-16/h2-8,19-20H,9-14H2,1H3/t19-,20-/m1/s1
InChIKeyVYPBGVQPCLQZDK-WOJBJXKFSA-N
XLogP3.29
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,7aR)-1-[(4-fluorophenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-1-[(4-fluorophenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of (3aR,7aR)-1-[(4-fluorophenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (CID 97379374) is (3aR,7aR)-1-[(4-fluorophenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for (3aR,7aR)-1-[(4-fluorophenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for (3aR,7aR)-1-[(4-fluorophenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is Cc1cccc(CN2C(=O)CC[C@@H]3[C@H]2CCN3Cc2ccc(F)cc2)n1.
What is the InChIKey of (3aR,7aR)-1-[(4-fluorophenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The InChIKey is VYPBGVQPCLQZDK-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H24FN3O/c1-15-3-2-4-18(23-15)14-25-20-11-12-24(19(20)9-10-21(25)26)13-16-5-7-17(22)8-6-16/h2-8,19-20H,9-14H2,1H3/t19-,20-/m1/s1.
What are the key properties of (3aR,7aR)-1-[(4-fluorophenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
(3aR,7aR)-1-[(4-fluorophenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one has a molecular weight of 353.44 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-1-[(4-fluorophenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 97379374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).