4-(3,4-difluorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one

C19H18F2N2O2 — CID 160987942

IUPAC4-(3,4-difluorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one
SMILESCOC1=NCc2cc(CC(=O)CC(C)c3ccc(F)c(F)c3)ncc21
InChIInChI=1S/C19H18F2N2O2/c1-11(12-3-4-17(20)18(21)7-12)5-15(24)8-14-6-13-9-23-19(25-2)16(13)10-22-14/h3-4,6-7,10-11H,5,8-9H2,1-2H3
InChIKeyTUFMRTSVLIUBLZ-UHFFFAOYSA-N
MW344.36 g/mol
LogP3.57
Rot. Bonds5

About 4-(3,4-difluorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one

4-(3,4-difluorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one (PubChem CID 160987942) has the molecular formula C19H18F2N2O2 and a molecular weight of 344.36 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one
PubChem CID160987942
Molecular FormulaC19H18F2N2O2
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name4-(3,4-difluorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one
SMILESCOC1=NCc2cc(CC(=O)CC(C)c3ccc(F)c(F)c3)ncc21
InChIInChI=1S/C19H18F2N2O2/c1-11(12-3-4-17(20)18(21)7-12)5-15(24)8-14-6-13-9-23-19(25-2)16(13)10-22-14/h3-4,6-7,10-11H,5,8-9H2,1-2H3
InChIKeyTUFMRTSVLIUBLZ-UHFFFAOYSA-N
XLogP3.57
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-4-(4-chlorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one
CID 153116290
(4S)-4-(4-chloro-3-methylphenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one
CID 159097824
(4S)-1-(3-cyclopentyl-1H-pyrrolo[3,4-c]pyridin-6-yl)-4-phenylpentan-2-one
CID 161007273
(4S)-4-(3,4-dichlorophenyl)-1-[4-[(1S)-1-hydroxyethyl]-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one
CID 153206230
(4S)-4-(4-fluorophenyl)-1-[3-(2H-pyrimidin-5-ylidene)-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pentan-2-one
CID 147623648
(4S)-1-[3-ethoxy-4-[(1R)-1-hydroxyethyl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-(4-fluorophenyl)pentan-2-one
CID 161412005
(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-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide
CID 158824127
2-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide
CID 158824128
5-methoxy-1-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one
CID 158919288
2-[3-(ethylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]acetamide
CID 160965766
N-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide
CID 159295798

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one?
The IUPAC name of 4-(3,4-difluorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one (CID 160987942) is 4-(3,4-difluorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one.
What is the SMILES notation for 4-(3,4-difluorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one?
The canonical SMILES for 4-(3,4-difluorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one is COC1=NCc2cc(CC(=O)CC(C)c3ccc(F)c(F)c3)ncc21.
What is the InChIKey of 4-(3,4-difluorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one?
The InChIKey is TUFMRTSVLIUBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O2/c1-11(12-3-4-17(20)18(21)7-12)5-15(24)8-14-6-13-9-23-19(25-2)16(13)10-22-14/h3-4,6-7,10-11H,5,8-9H2,1-2H3.
What are the key properties of 4-(3,4-difluorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one?
4-(3,4-difluorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one has a molecular weight of 344.36 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one is sourced from PubChem (CID 160987942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).