5-[[4-(4-ethyl-2-fluorophenoxy)-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]-N-methylpyridine-2-carboxamide

C23H21FN4O3 — CID 90167293

IUPAC5-[[4-(4-ethyl-2-fluorophenoxy)-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]-N-methylpyridine-2-carboxamide
SMILESCCc1ccc(Oc2nccc3c2C(=O)N(Cc2ccc(C(=O)NC)nc2)C3)c(F)c1
InChIInChI=1S/C23H21FN4O3/c1-3-14-5-7-19(17(24)10-14)31-22-20-16(8-9-26-22)13-28(23(20)30)12-15-4-6-18(27-11-15)21(29)25-2/h4-11H,3,12-13H2,1-2H3,(H,25,29)
InChIKeyJJWNRTOBUVWLCL-UHFFFAOYSA-N
MW420.44 g/mol
LogP3.49
Rot. Bonds6

About 5-[[4-(4-ethyl-2-fluorophenoxy)-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]-N-methylpyridine-2-carboxamide

5-[[4-(4-ethyl-2-fluorophenoxy)-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]-N-methylpyridine-2-carboxamide (PubChem CID 90167293) has the molecular formula C23H21FN4O3 and a molecular weight of 420.44 g/mol. Its IUPAC name is 5-[[4-(4-ethyl-2-fluorophenoxy)-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(4-ethyl-2-fluorophenoxy)-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]-N-methylpyridine-2-carboxamide
PubChem CID90167293
Molecular FormulaC23H21FN4O3
Molecular Weight420.44 g/mol
Exact Mass420.16
IUPAC Name5-[[4-(4-ethyl-2-fluorophenoxy)-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]-N-methylpyridine-2-carboxamide
SMILESCCc1ccc(Oc2nccc3c2C(=O)N(Cc2ccc(C(=O)NC)nc2)C3)c(F)c1
InChIInChI=1S/C23H21FN4O3/c1-3-14-5-7-19(17(24)10-14)31-22-20-16(8-9-26-22)13-28(23(20)30)12-15-4-6-18(27-11-15)21(29)25-2/h4-11H,3,12-13H2,1-2H3,(H,25,29)
InChIKeyJJWNRTOBUVWLCL-UHFFFAOYSA-N
XLogP3.49
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-bromophenyl)methyl]-4-[2-fluoro-4-(trifluoromethoxy)phenoxy]-1H-pyrrolo[3,4-c]pyridin-3-one
CID 90167126
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
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
ethyl 4-ethenyl-2-(4-ethyl-2-fluorophenoxy)pyridine-3-carboxylate
CID 90166931
5-(bromomethyl)-N-methylpyridine-2-carboxamide
CID 166088325
6-[(4-ethoxy-3-fluorophenyl)methylamino]-N-methylpyridazine-3-carboxamide
CID 133329611
5-[(3-methoxypyrrolidin-1-yl)methyl]-N-methylpyridine-2-carboxamide
CID 171490318
5-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]-N-methylpyridine-2-carboxamide
CID 122474382
methyl 5-[(3,4-difluorophenyl)methyl]pyridine-2-carboxylate
CID 139512431
N-methyl-4-[(3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)methyl]benzamide
CID 122648621
2-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-4-(oxolan-3-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one;hydrochloride
CID 118377224
5-[1-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-2,5-dihydropyrrol-3-yl]-N-methylpyridine-2-carboxamide
CID 171487947

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-ethyl-2-fluorophenoxy)-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[[4-(4-ethyl-2-fluorophenoxy)-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]-N-methylpyridine-2-carboxamide (CID 90167293) is 5-[[4-(4-ethyl-2-fluorophenoxy)-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[[4-(4-ethyl-2-fluorophenoxy)-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[[4-(4-ethyl-2-fluorophenoxy)-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]-N-methylpyridine-2-carboxamide is CCc1ccc(Oc2nccc3c2C(=O)N(Cc2ccc(C(=O)NC)nc2)C3)c(F)c1.
What is the InChIKey of 5-[[4-(4-ethyl-2-fluorophenoxy)-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]-N-methylpyridine-2-carboxamide?
The InChIKey is JJWNRTOBUVWLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3/c1-3-14-5-7-19(17(24)10-14)31-22-20-16(8-9-26-22)13-28(23(20)30)12-15-4-6-18(27-11-15)21(29)25-2/h4-11H,3,12-13H2,1-2H3,(H,25,29).
What are the key properties of 5-[[4-(4-ethyl-2-fluorophenoxy)-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]-N-methylpyridine-2-carboxamide?
5-[[4-(4-ethyl-2-fluorophenoxy)-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]-N-methylpyridine-2-carboxamide has a molecular weight of 420.44 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-ethyl-2-fluorophenoxy)-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 90167293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).