2-[1-[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-N-ethylacetamide

C20H17F2N5O2 — CID 126642384

IUPAC2-[1-[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-N-ethylacetamide
SMILESCCNC(=O)Cc1ccn(-c2cc(-c3c(F)cccc3F)nc3c2C(=O)NC3)n1
InChIInChI=1S/C20H17F2N5O2/c1-2-23-17(28)8-11-6-7-27(26-11)16-9-14(18-12(21)4-3-5-13(18)22)25-15-10-24-20(29)19(15)16/h3-7,9H,2,8,10H2,1H3,(H,23,28)(H,24,29)
InChIKeyYRXDNULUWCPUMJ-UHFFFAOYSA-N
MW397.39 g/mol
LogP2.13
Rot. Bonds5

About 2-[1-[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-N-ethylacetamide

2-[1-[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-N-ethylacetamide (PubChem CID 126642384) has the molecular formula C20H17F2N5O2 and a molecular weight of 397.39 g/mol. Its IUPAC name is 2-[1-[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[1-[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-N-ethylacetamide
PubChem CID126642384
Molecular FormulaC20H17F2N5O2
Molecular Weight397.39 g/mol
Exact Mass397.14
IUPAC Name2-[1-[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-N-ethylacetamide
SMILESCCNC(=O)Cc1ccn(-c2cc(-c3c(F)cccc3F)nc3c2C(=O)NC3)n1
InChIInChI=1S/C20H17F2N5O2/c1-2-23-17(28)8-11-6-7-27(26-11)16-9-14(18-12(21)4-3-5-13(18)22)25-15-10-24-20(29)19(15)16/h3-7,9H,2,8,10H2,1H3,(H,23,28)(H,24,29)
InChIKeyYRXDNULUWCPUMJ-UHFFFAOYSA-N
XLogP2.13
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 5280160
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxamide
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3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1H-pyrazole-5-carboxamide
CID 15958785
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-1H-pyrazole-5-carboxamide
CID 15958786

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-N-ethylacetamide?
The IUPAC name of 2-[1-[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-N-ethylacetamide (CID 126642384) is 2-[1-[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[1-[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-N-ethylacetamide?
The canonical SMILES for 2-[1-[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-N-ethylacetamide is CCNC(=O)Cc1ccn(-c2cc(-c3c(F)cccc3F)nc3c2C(=O)NC3)n1.
What is the InChIKey of 2-[1-[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-N-ethylacetamide?
The InChIKey is YRXDNULUWCPUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O2/c1-2-23-17(28)8-11-6-7-27(26-11)16-9-14(18-12(21)4-3-5-13(18)22)25-15-10-24-20(29)19(15)16/h3-7,9H,2,8,10H2,1H3,(H,23,28)(H,24,29).
What are the key properties of 2-[1-[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-N-ethylacetamide?
2-[1-[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-N-ethylacetamide has a molecular weight of 397.39 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-N-ethylacetamide is sourced from PubChem (CID 126642384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).