(4S)-1-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one

C23H20FN3O — CID 148560025

IUPAC(4S)-1-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
SMILESC[C@@H](CC(=O)Cc1cc2c(cn1)C(c1ccnc(F)c1)=NC2)c1ccccc1
InChIInChI=1S/C23H20FN3O/c1-15(16-5-3-2-4-6-16)9-20(28)12-19-10-18-13-27-23(21(18)14-26-19)17-7-8-25-22(24)11-17/h2-8,10-11,14-15H,9,12-13H2,1H3/t15-/m0/s1
InChIKeyMUUWDPRRADOEDF-HNNXBMFYSA-N
MW373.43 g/mol
LogP4.27
Rot. Bonds6

About (4S)-1-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one

(4S)-1-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one (PubChem CID 148560025) has the molecular formula C23H20FN3O and a molecular weight of 373.43 g/mol. Its IUPAC name is (4S)-1-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one.

Molecular Properties

Compound Name(4S)-1-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
PubChem CID148560025
Molecular FormulaC23H20FN3O
Molecular Weight373.43 g/mol
Exact Mass373.16
IUPAC Name(4S)-1-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
SMILESC[C@@H](CC(=O)Cc1cc2c(cn1)C(c1ccnc(F)c1)=NC2)c1ccccc1
InChIInChI=1S/C23H20FN3O/c1-15(16-5-3-2-4-6-16)9-20(28)12-19-10-18-13-27-23(21(18)14-26-19)17-7-8-25-22(24)11-17/h2-8,10-11,14-15H,9,12-13H2,1H3/t15-/m0/s1
InChIKeyMUUWDPRRADOEDF-HNNXBMFYSA-N
XLogP4.27
TPSA55.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-1-[3-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
CID 159286907
2-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 147064037
(4S)-1-(3-cyclopentyl-1H-pyrrolo[3,4-c]pyridin-6-yl)-4-phenylpentan-2-one
CID 161007273
methyl 2-[6-[(4S)-2-oxo-4-phenylpentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]cyclopropane-1-carboxylate
CID 157252177
4-(3,4-difluorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one
CID 160987942
N-[(1S)-2-amino-1-phenylethyl]-2-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide
CID 159676795
N-[(1R)-2-(dimethylamino)-1-phenylethyl]-2-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide
CID 158777671
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-2-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide
CID 158777670
4-[[6-[(4S)-2-oxo-4-phenylpentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]oxy]cyclohexane-1-carbonitrile
CID 158743985
(4S)-4-(4-chlorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one
CID 153116290
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 158888196
3-(2-fluoro-4-pyridinyl)-1H-isoindole
CID 157451126

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one?
The IUPAC name of (4S)-1-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one (CID 148560025) is (4S)-1-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one.
What is the SMILES notation for (4S)-1-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one?
The canonical SMILES for (4S)-1-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one is C[C@@H](CC(=O)Cc1cc2c(cn1)C(c1ccnc(F)c1)=NC2)c1ccccc1.
What is the InChIKey of (4S)-1-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one?
The InChIKey is MUUWDPRRADOEDF-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H20FN3O/c1-15(16-5-3-2-4-6-16)9-20(28)12-19-10-18-13-27-23(21(18)14-26-19)17-7-8-25-22(24)11-17/h2-8,10-11,14-15H,9,12-13H2,1H3/t15-/m0/s1.
What are the key properties of (4S)-1-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one?
(4S)-1-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one has a molecular weight of 373.43 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one is sourced from PubChem (CID 148560025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).