4-[4-(azetidine-1-carbonyl)-2-methoxyphenyl]-2-[4-(difluoromethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one

C25H21F2N3O4 — CID 163405434

IUPAC4-[4-(azetidine-1-carbonyl)-2-methoxyphenyl]-2-[4-(difluoromethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCOc1cc(C(=O)N2CCC2)ccc1-c1nccc2c1CN(c1ccc(OC(F)F)cc1)C2=O
InChIInChI=1S/C25H21F2N3O4/c1-33-21-13-15(23(31)29-11-2-12-29)3-8-19(21)22-20-14-30(24(32)18(20)9-10-28-22)16-4-6-17(7-5-16)34-25(26)27/h3-10,13,25H,2,11-12,14H2,1H3
InChIKeyCJGPRVALEJGDIA-UHFFFAOYSA-N
MW465.46 g/mol
LogP4.36
Rot. Bonds6

About 4-[4-(azetidine-1-carbonyl)-2-methoxyphenyl]-2-[4-(difluoromethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one

4-[4-(azetidine-1-carbonyl)-2-methoxyphenyl]-2-[4-(difluoromethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 163405434) has the molecular formula C25H21F2N3O4 and a molecular weight of 465.46 g/mol. Its IUPAC name is 4-[4-(azetidine-1-carbonyl)-2-methoxyphenyl]-2-[4-(difluoromethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name4-[4-(azetidine-1-carbonyl)-2-methoxyphenyl]-2-[4-(difluoromethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
PubChem CID163405434
Molecular FormulaC25H21F2N3O4
Molecular Weight465.46 g/mol
Exact Mass465.15
IUPAC Name4-[4-(azetidine-1-carbonyl)-2-methoxyphenyl]-2-[4-(difluoromethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCOc1cc(C(=O)N2CCC2)ccc1-c1nccc2c1CN(c1ccc(OC(F)F)cc1)C2=O
InChIInChI=1S/C25H21F2N3O4/c1-33-21-13-15(23(31)29-11-2-12-29)3-8-19(21)22-20-14-30(24(32)18(20)9-10-28-22)16-4-6-17(7-5-16)34-25(26)27/h3-10,13,25H,2,11-12,14H2,1H3
InChIKeyCJGPRVALEJGDIA-UHFFFAOYSA-N
XLogP4.36
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(2,2-difluoroethoxy)-4-fluorophenyl]-2-(4-fluorophenyl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405538
4-[2-(difluoromethoxy)-4-fluorophenyl]-2-[5-(difluoromethoxy)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405396
6-acetyl-4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(difluoromethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 155595348
2-(4-fluorophenyl)-4-(3-methoxy-2-pyridinyl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405459
2-[5-(difluoromethoxy)-2-pyridinyl]-4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405524
2-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 155595428
4-(2-fluoro-6-methoxyphenyl)-2-[6-[(1S,3R)-3-hydroxycyclopentyl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 166452240
[3-(difluoromethoxy)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 70707236
[4-(difluoromethoxy)phenyl]-[4-(4-fluorobenzoyl)piperazin-1-yl]methanone
CID 38387477
[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone
CID 108543772
4-[4,5-difluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405549
(4-aminopiperidin-1-yl)-[4-(difluoromethoxy)-3-methoxyphenyl]methanone;hydrochloride
CID 119376566

Frequently Asked Questions

What is the IUPAC name of 4-[4-(azetidine-1-carbonyl)-2-methoxyphenyl]-2-[4-(difluoromethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of 4-[4-(azetidine-1-carbonyl)-2-methoxyphenyl]-2-[4-(difluoromethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one (CID 163405434) is 4-[4-(azetidine-1-carbonyl)-2-methoxyphenyl]-2-[4-(difluoromethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for 4-[4-(azetidine-1-carbonyl)-2-methoxyphenyl]-2-[4-(difluoromethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for 4-[4-(azetidine-1-carbonyl)-2-methoxyphenyl]-2-[4-(difluoromethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one is COc1cc(C(=O)N2CCC2)ccc1-c1nccc2c1CN(c1ccc(OC(F)F)cc1)C2=O.
What is the InChIKey of 4-[4-(azetidine-1-carbonyl)-2-methoxyphenyl]-2-[4-(difluoromethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The InChIKey is CJGPRVALEJGDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O4/c1-33-21-13-15(23(31)29-11-2-12-29)3-8-19(21)22-20-14-30(24(32)18(20)9-10-28-22)16-4-6-17(7-5-16)34-25(26)27/h3-10,13,25H,2,11-12,14H2,1H3.
What are the key properties of 4-[4-(azetidine-1-carbonyl)-2-methoxyphenyl]-2-[4-(difluoromethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
4-[4-(azetidine-1-carbonyl)-2-methoxyphenyl]-2-[4-(difluoromethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 465.46 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(azetidine-1-carbonyl)-2-methoxyphenyl]-2-[4-(difluoromethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 163405434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).