methyl 2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]acetate

C21H16F2N4O3 — CID 118341341

IUPACmethyl 2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]acetate
SMILESCOC(=O)Cc1ccc(Nc2cc(-c3c(F)cccc3F)nc3c2C(=O)NC3)nc1
InChIInChI=1S/C21H16F2N4O3/c1-30-18(28)7-11-5-6-17(24-9-11)27-15-8-14(19-12(22)3-2-4-13(19)23)26-16-10-25-21(29)20(15)16/h2-6,8-9H,7,10H2,1H3,(H,25,29)(H,24,26,27)
InChIKeyOHAWEXAUKOAXKR-UHFFFAOYSA-N
MW410.38 g/mol
LogP3.12
Rot. Bonds5

About methyl 2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]acetate

methyl 2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]acetate (PubChem CID 118341341) has the molecular formula C21H16F2N4O3 and a molecular weight of 410.38 g/mol. Its IUPAC name is methyl 2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]acetate
PubChem CID118341341
Molecular FormulaC21H16F2N4O3
Molecular Weight410.38 g/mol
Exact Mass410.12
IUPAC Namemethyl 2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]acetate
SMILESCOC(=O)Cc1ccc(Nc2cc(-c3c(F)cccc3F)nc3c2C(=O)NC3)nc1
InChIInChI=1S/C21H16F2N4O3/c1-30-18(28)7-11-5-6-17(24-9-11)27-15-8-14(19-12(22)3-2-4-13(19)23)26-16-10-25-21(29)20(15)16/h2-6,8-9H,7,10H2,1H3,(H,25,29)(H,24,26,27)
InChIKeyOHAWEXAUKOAXKR-UHFFFAOYSA-N
XLogP3.12
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]acetate?
The IUPAC name of methyl 2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]acetate (CID 118341341) is methyl 2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]acetate?
The canonical SMILES for methyl 2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]acetate is COC(=O)Cc1ccc(Nc2cc(-c3c(F)cccc3F)nc3c2C(=O)NC3)nc1.
What is the InChIKey of methyl 2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]acetate?
The InChIKey is OHAWEXAUKOAXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O3/c1-30-18(28)7-11-5-6-17(24-9-11)27-15-8-14(19-12(22)3-2-4-13(19)23)26-16-10-25-21(29)20(15)16/h2-6,8-9H,7,10H2,1H3,(H,25,29)(H,24,26,27).
What are the key properties of methyl 2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]acetate?
methyl 2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]acetate has a molecular weight of 410.38 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]acetate is sourced from PubChem (CID 118341341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).