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

C19H13F4N5O3S — CID 118341328

IUPACN-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-1,1-difluoromethanesulfonamide
SMILESO=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(NS(=O)(=O)C(F)F)cn3)c21
InChIInChI=1S/C19H13F4N5O3S/c20-10-2-1-3-11(21)16(10)12-6-13(17-14(26-12)8-25-18(17)29)27-15-5-4-9(7-24-15)28-32(30,31)19(22)23/h1-7,19,28H,8H2,(H,25,29)(H,24,26,27)
InChIKeyAISRNQXLRKFABH-UHFFFAOYSA-N
MW467.40 g/mol
LogP3.37
Rot. Bonds6

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

N-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-1,1-difluoromethanesulfonamide (PubChem CID 118341328) has the molecular formula C19H13F4N5O3S and a molecular weight of 467.40 g/mol. Its IUPAC name is N-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-1,1-difluoromethanesulfonamide.

Molecular Properties

Compound NameN-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-1,1-difluoromethanesulfonamide
PubChem CID118341328
Molecular FormulaC19H13F4N5O3S
Molecular Weight467.40 g/mol
Exact Mass467.07
IUPAC NameN-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-1,1-difluoromethanesulfonamide
SMILESO=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(NS(=O)(=O)C(F)F)cn3)c21
InChIInChI=1S/C19H13F4N5O3S/c20-10-2-1-3-11(21)16(10)12-6-13(17-14(26-12)8-25-18(17)29)27-15-5-4-9(7-24-15)28-32(30,31)19(22)23/h1-7,19,28H,8H2,(H,25,29)(H,24,26,27)
InChIKeyAISRNQXLRKFABH-UHFFFAOYSA-N
XLogP3.37
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-1,1-difluoromethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-1,1-difluoromethanesulfonamide?
The IUPAC name of N-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-1,1-difluoromethanesulfonamide (CID 118341328) is N-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-1,1-difluoromethanesulfonamide.
What is the SMILES notation for N-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-1,1-difluoromethanesulfonamide?
The canonical SMILES for N-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-1,1-difluoromethanesulfonamide is O=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(NS(=O)(=O)C(F)F)cn3)c21.
What is the InChIKey of N-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-1,1-difluoromethanesulfonamide?
The InChIKey is AISRNQXLRKFABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4N5O3S/c20-10-2-1-3-11(21)16(10)12-6-13(17-14(26-12)8-25-18(17)29)27-15-5-4-9(7-24-15)28-32(30,31)19(22)23/h1-7,19,28H,8H2,(H,25,29)(H,24,26,27).
What are the key properties of N-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-1,1-difluoromethanesulfonamide?
N-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-1,1-difluoromethanesulfonamide has a molecular weight of 467.40 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 118341328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).