6-[[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide

C22H17FN6O2 — CID 118341756

IUPAC6-[[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide
SMILESCCNC(=O)c1ccc(Nc2cc(-c3c(F)cccc3C#N)nc3c2C(=O)NC3)nc1
InChIInChI=1S/C22H17FN6O2/c1-2-25-21(30)13-6-7-18(26-10-13)29-16-8-15(28-17-11-27-22(31)20(16)17)19-12(9-24)4-3-5-14(19)23/h3-8,10H,2,11H2,1H3,(H,25,30)(H,27,31)(H,26,28,29)
InChIKeyUQHUJZVVLFBDLU-UHFFFAOYSA-N
MW416.42 g/mol
LogP2.89
Rot. Bonds5

About 6-[[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide

6-[[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide (PubChem CID 118341756) has the molecular formula C22H17FN6O2 and a molecular weight of 416.42 g/mol. Its IUPAC name is 6-[[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide
PubChem CID118341756
Molecular FormulaC22H17FN6O2
Molecular Weight416.42 g/mol
Exact Mass416.14
IUPAC Name6-[[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide
SMILESCCNC(=O)c1ccc(Nc2cc(-c3c(F)cccc3C#N)nc3c2C(=O)NC3)nc1
InChIInChI=1S/C22H17FN6O2/c1-2-25-21(30)13-6-7-18(26-10-13)29-16-8-15(28-17-11-27-22(31)20(16)17)19-12(9-24)4-3-5-14(19)23/h3-8,10H,2,11H2,1H3,(H,25,30)(H,27,31)(H,26,28,29)
InChIKeyUQHUJZVVLFBDLU-UHFFFAOYSA-N
XLogP2.89
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide?
The IUPAC name of 6-[[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide (CID 118341756) is 6-[[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide.
What is the SMILES notation for 6-[[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide?
The canonical SMILES for 6-[[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide is CCNC(=O)c1ccc(Nc2cc(-c3c(F)cccc3C#N)nc3c2C(=O)NC3)nc1.
What is the InChIKey of 6-[[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide?
The InChIKey is UQHUJZVVLFBDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6O2/c1-2-25-21(30)13-6-7-18(26-10-13)29-16-8-15(28-17-11-27-22(31)20(16)17)19-12(9-24)4-3-5-14(19)23/h3-8,10H,2,11H2,1H3,(H,25,30)(H,27,31)(H,26,28,29).
What are the key properties of 6-[[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide?
6-[[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide has a molecular weight of 416.42 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide is sourced from PubChem (CID 118341756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).