4-(2,6-difluoro-4-methylphenoxy)-2-[[4-(4-methylimidazol-1-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one

C25H20F2N4O2 — CID 90167022

IUPAC4-(2,6-difluoro-4-methylphenoxy)-2-[[4-(4-methylimidazol-1-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCc1cc(F)c(Oc2nccc3c2C(=O)N(Cc2ccc(-n4cnc(C)c4)cc2)C3)c(F)c1
InChIInChI=1S/C25H20F2N4O2/c1-15-9-20(26)23(21(27)10-15)33-24-22-18(7-8-28-24)13-30(25(22)32)12-17-3-5-19(6-4-17)31-11-16(2)29-14-31/h3-11,14H,12-13H2,1-2H3
InChIKeyDPHIWKXAVLQUGX-UHFFFAOYSA-N
MW446.46 g/mol
LogP5.11
Rot. Bonds5

About 4-(2,6-difluoro-4-methylphenoxy)-2-[[4-(4-methylimidazol-1-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one

4-(2,6-difluoro-4-methylphenoxy)-2-[[4-(4-methylimidazol-1-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one (PubChem CID 90167022) has the molecular formula C25H20F2N4O2 and a molecular weight of 446.46 g/mol. Its IUPAC name is 4-(2,6-difluoro-4-methylphenoxy)-2-[[4-(4-methylimidazol-1-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name4-(2,6-difluoro-4-methylphenoxy)-2-[[4-(4-methylimidazol-1-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one
PubChem CID90167022
Molecular FormulaC25H20F2N4O2
Molecular Weight446.46 g/mol
Exact Mass446.16
IUPAC Name4-(2,6-difluoro-4-methylphenoxy)-2-[[4-(4-methylimidazol-1-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCc1cc(F)c(Oc2nccc3c2C(=O)N(Cc2ccc(-n4cnc(C)c4)cc2)C3)c(F)c1
InChIInChI=1S/C25H20F2N4O2/c1-15-9-20(26)23(21(27)10-15)33-24-22-18(7-8-28-24)13-30(25(22)32)12-17-3-5-19(6-4-17)31-11-16(2)29-14-31/h3-11,14H,12-13H2,1-2H3
InChIKeyDPHIWKXAVLQUGX-UHFFFAOYSA-N
XLogP5.11
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.46
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-4-[2-fluoro-5-(2-hydroxypropan-2-yl)phenoxy]-1H-pyrrolo[3,4-c]pyridin-3-one
CID 90166980
4-(2,3-difluorophenoxy)-2-[[4-(6-methylpyridazin-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one
CID 118377222
2-[(4-bromophenyl)methyl]-4-[2-fluoro-4-(trifluoromethoxy)phenoxy]-1H-pyrrolo[3,4-c]pyridin-3-one
CID 90167126
4-fluoro-3-[[2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]oxy]benzonitrile
CID 90166999
2-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-4-[(1R,2R)-2-hydroxycyclohexyl]oxy-1H-pyrrolo[3,4-c]pyridin-3-one
CID 118377214
5-[[4-(4-ethyl-2-fluorophenoxy)-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]-N-methylpyridine-2-carboxamide
CID 90167293
2-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-4-(2,2,2-trifluoroethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one
CID 126686701
2-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-4-(oxolan-2-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one
CID 90166977
2-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-4-(oxolan-3-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one;hydrochloride
CID 118377224
4-[2-fluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenoxy]-2-[[4-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one
CID 131992695
3,5-difluoro-4-[[2-[[4-(6-methylpyridazin-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile
CID 90166379
4-(2,2-difluoroethoxy)-2-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one
CID 126686708

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-difluoro-4-methylphenoxy)-2-[[4-(4-methylimidazol-1-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 4-(2,6-difluoro-4-methylphenoxy)-2-[[4-(4-methylimidazol-1-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one (CID 90167022) is 4-(2,6-difluoro-4-methylphenoxy)-2-[[4-(4-methylimidazol-1-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 4-(2,6-difluoro-4-methylphenoxy)-2-[[4-(4-methylimidazol-1-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 4-(2,6-difluoro-4-methylphenoxy)-2-[[4-(4-methylimidazol-1-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one is Cc1cc(F)c(Oc2nccc3c2C(=O)N(Cc2ccc(-n4cnc(C)c4)cc2)C3)c(F)c1.
What is the InChIKey of 4-(2,6-difluoro-4-methylphenoxy)-2-[[4-(4-methylimidazol-1-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one?
The InChIKey is DPHIWKXAVLQUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N4O2/c1-15-9-20(26)23(21(27)10-15)33-24-22-18(7-8-28-24)13-30(25(22)32)12-17-3-5-19(6-4-17)31-11-16(2)29-14-31/h3-11,14H,12-13H2,1-2H3.
What are the key properties of 4-(2,6-difluoro-4-methylphenoxy)-2-[[4-(4-methylimidazol-1-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one?
4-(2,6-difluoro-4-methylphenoxy)-2-[[4-(4-methylimidazol-1-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one has a molecular weight of 446.46 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-difluoro-4-methylphenoxy)-2-[[4-(4-methylimidazol-1-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 90167022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).