6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide

C21H14F5N5O2 — CID 118341345

IUPAC6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
SMILESO=C(NCC(F)(F)F)c1ccc(Nc2cc(-c3c(F)cccc3F)nc3c2C(=O)NC3)nc1
InChIInChI=1S/C21H14F5N5O2/c22-11-2-1-3-12(23)17(11)13-6-14(18-15(30-13)8-28-20(18)33)31-16-5-4-10(7-27-16)19(32)29-9-21(24,25)26/h1-7H,8-9H2,(H,28,33)(H,29,32)(H,27,30,31)
InChIKeyBFDCXBNYCJUFNQ-UHFFFAOYSA-N
MW463.37 g/mol
LogP3.70
Rot. Bonds5

About 6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide

6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (PubChem CID 118341345) has the molecular formula C21H14F5N5O2 and a molecular weight of 463.37 g/mol. Its IUPAC name is 6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
PubChem CID118341345
Molecular FormulaC21H14F5N5O2
Molecular Weight463.37 g/mol
Exact Mass463.11
IUPAC Name6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
SMILESO=C(NCC(F)(F)F)c1ccc(Nc2cc(-c3c(F)cccc3F)nc3c2C(=O)NC3)nc1
InChIInChI=1S/C21H14F5N5O2/c22-11-2-1-3-12(23)17(11)13-6-14(18-15(30-13)8-28-20(18)33)31-16-5-4-10(7-27-16)19(32)29-9-21(24,25)26/h1-7H,8-9H2,(H,28,33)(H,29,32)(H,27,30,31)
InChIKeyBFDCXBNYCJUFNQ-UHFFFAOYSA-N
XLogP3.70
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.37
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
The IUPAC name of 6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (CID 118341345) is 6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is O=C(NCC(F)(F)F)c1ccc(Nc2cc(-c3c(F)cccc3F)nc3c2C(=O)NC3)nc1.
What is the InChIKey of 6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
The InChIKey is BFDCXBNYCJUFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F5N5O2/c22-11-2-1-3-12(23)17(11)13-6-14(18-15(30-13)8-28-20(18)33)31-16-5-4-10(7-27-16)19(32)29-9-21(24,25)26/h1-7H,8-9H2,(H,28,33)(H,29,32)(H,27,30,31).
What are the key properties of 6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide has a molecular weight of 463.37 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is sourced from PubChem (CID 118341345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).