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

C21H17ClFN5O2 — CID 118341438

IUPAC6-[[2-(2-chloro-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide
SMILESCCNC(=O)c1ccc(Nc2cc(-c3c(F)cccc3Cl)nc3c2C(=O)NC3)nc1
InChIInChI=1S/C21H17ClFN5O2/c1-2-24-20(29)11-6-7-17(25-9-11)28-15-8-14(18-12(22)4-3-5-13(18)23)27-16-10-26-21(30)19(15)16/h3-9H,2,10H2,1H3,(H,24,29)(H,26,30)(H,25,27,28)
InChIKeyGQULQVGPLLDCQB-UHFFFAOYSA-N
MW425.85 g/mol
LogP3.67
Rot. Bonds5

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

6-[[2-(2-chloro-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide (PubChem CID 118341438) has the molecular formula C21H17ClFN5O2 and a molecular weight of 425.85 g/mol. Its IUPAC name is 6-[[2-(2-chloro-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[2-(2-chloro-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide
PubChem CID118341438
Molecular FormulaC21H17ClFN5O2
Molecular Weight425.85 g/mol
Exact Mass425.11
IUPAC Name6-[[2-(2-chloro-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide
SMILESCCNC(=O)c1ccc(Nc2cc(-c3c(F)cccc3Cl)nc3c2C(=O)NC3)nc1
InChIInChI=1S/C21H17ClFN5O2/c1-2-24-20(29)11-6-7-17(25-9-11)28-15-8-14(18-12(22)4-3-5-13(18)23)27-16-10-26-21(30)19(15)16/h3-9H,2,10H2,1H3,(H,24,29)(H,26,30)(H,25,27,28)
InChIKeyGQULQVGPLLDCQB-UHFFFAOYSA-N
XLogP3.67
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.85
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(2-chloro-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-chloro-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide (CID 118341438) is 6-[[2-(2-chloro-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-chloro-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-chloro-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)cccc3Cl)nc3c2C(=O)NC3)nc1.
What is the InChIKey of 6-[[2-(2-chloro-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide?
The InChIKey is GQULQVGPLLDCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O2/c1-2-24-20(29)11-6-7-17(25-9-11)28-15-8-14(18-12(22)4-3-5-13(18)23)27-16-10-26-21(30)19(15)16/h3-9H,2,10H2,1H3,(H,24,29)(H,26,30)(H,25,27,28).
What are the key properties of 6-[[2-(2-chloro-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide?
6-[[2-(2-chloro-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide has a molecular weight of 425.85 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(2-chloro-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide is sourced from PubChem (CID 118341438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).