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

C21H23FN2O2 — CID 138670025

IUPAC3-[(4-fluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1nc2c(cc1Cc1ccc(F)cc1)C(=O)N([C@H]1CCCC[C@@H]1O)C2
InChIInChI=1S/C21H23FN2O2/c1-13-15(10-14-6-8-16(22)9-7-14)11-17-18(23-13)12-24(21(17)26)19-4-2-3-5-20(19)25/h6-9,11,19-20,25H,2-5,10,12H2,1H3/t19-,20-/m0/s1
InChIKeyGADAASJEOUPXJN-PMACEKPBSA-N
MW354.43 g/mol
LogP3.38
Rot. Bonds3

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

3-[(4-fluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 138670025) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID138670025
Molecular FormulaC21H23FN2O2
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Name3-[(4-fluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1nc2c(cc1Cc1ccc(F)cc1)C(=O)N([C@H]1CCCC[C@@H]1O)C2
InChIInChI=1S/C21H23FN2O2/c1-13-15(10-14-6-8-16(22)9-7-14)11-17-18(23-13)12-24(21(17)26)19-4-2-3-5-20(19)25/h6-9,11,19-20,25H,2-5,10,12H2,1H3/t19-,20-/m0/s1
InChIKeyGADAASJEOUPXJN-PMACEKPBSA-N
XLogP3.38
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 138670025) is 3-[(4-fluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is Cc1nc2c(cc1Cc1ccc(F)cc1)C(=O)N([C@H]1CCCC[C@@H]1O)C2.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is GADAASJEOUPXJN-PMACEKPBSA-N. The full InChI is InChI=1S/C21H23FN2O2/c1-13-15(10-14-6-8-16(22)9-7-14)11-17-18(23-13)12-24(21(17)26)19-4-2-3-5-20(19)25/h6-9,11,19-20,25H,2-5,10,12H2,1H3/t19-,20-/m0/s1.
What are the key properties of 3-[(4-fluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
3-[(4-fluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 354.43 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 138670025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).