3-[(6-fluoro-3-pyridinyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one

C20H22FN3O2 — CID 138668931

IUPAC3-[(6-fluoro-3-pyridinyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1nc2c(cc1Cc1ccc(F)nc1)C(=O)N([C@H]1CCCC[C@@H]1O)C2
InChIInChI=1S/C20H22FN3O2/c1-12-14(8-13-6-7-19(21)22-10-13)9-15-16(23-12)11-24(20(15)26)17-4-2-3-5-18(17)25/h6-7,9-10,17-18,25H,2-5,8,11H2,1H3/t17-,18-/m0/s1
InChIKeyHLGDXULZMLBBRP-ROUUACIJSA-N
MW355.41 g/mol
LogP2.77
Rot. Bonds3

About 3-[(6-fluoro-3-pyridinyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one

3-[(6-fluoro-3-pyridinyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 138668931) has the molecular formula C20H22FN3O2 and a molecular weight of 355.41 g/mol. Its IUPAC name is 3-[(6-fluoro-3-pyridinyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name3-[(6-fluoro-3-pyridinyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID138668931
Molecular FormulaC20H22FN3O2
Molecular Weight355.41 g/mol
Exact Mass355.17
IUPAC Name3-[(6-fluoro-3-pyridinyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1nc2c(cc1Cc1ccc(F)nc1)C(=O)N([C@H]1CCCC[C@@H]1O)C2
InChIInChI=1S/C20H22FN3O2/c1-12-14(8-13-6-7-19(21)22-10-13)9-15-16(23-12)11-24(20(15)26)17-4-2-3-5-18(17)25/h6-7,9-10,17-18,25H,2-5,8,11H2,1H3/t17-,18-/m0/s1
InChIKeyHLGDXULZMLBBRP-ROUUACIJSA-N
XLogP2.77
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-fluoro-3-pyridinyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 3-[(6-fluoro-3-pyridinyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 138668931) is 3-[(6-fluoro-3-pyridinyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 3-[(6-fluoro-3-pyridinyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 3-[(6-fluoro-3-pyridinyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is Cc1nc2c(cc1Cc1ccc(F)nc1)C(=O)N([C@H]1CCCC[C@@H]1O)C2.
What is the InChIKey of 3-[(6-fluoro-3-pyridinyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is HLGDXULZMLBBRP-ROUUACIJSA-N. The full InChI is InChI=1S/C20H22FN3O2/c1-12-14(8-13-6-7-19(21)22-10-13)9-15-16(23-12)11-24(20(15)26)17-4-2-3-5-18(17)25/h6-7,9-10,17-18,25H,2-5,8,11H2,1H3/t17-,18-/m0/s1.
What are the key properties of 3-[(6-fluoro-3-pyridinyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
3-[(6-fluoro-3-pyridinyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 355.41 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-fluoro-3-pyridinyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 138668931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).