2-(2,6-difluorophenyl)-4-[[5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

C21H15F5N4O2 — CID 122507191

IUPAC2-(2,6-difluorophenyl)-4-[[5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESC[C@](O)(c1ccc(Nc2cc(-c3c(F)cccc3F)nc3c2C(=O)NC3)nc1)C(F)(F)F
InChIInChI=1S/C21H15F5N4O2/c1-20(32,21(24,25)26)10-5-6-16(27-8-10)30-14-7-13(17-11(22)3-2-4-12(17)23)29-15-9-28-19(31)18(14)15/h2-8,32H,9H2,1H3,(H,28,31)(H,27,29,30)/t20-/m0/s1
InChIKeyOQXNCJPDSBEUHQ-FQEVSTJZSA-N
MW450.37 g/mol
LogP4.18
Rot. Bonds4

About 2-(2,6-difluorophenyl)-4-[[5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

2-(2,6-difluorophenyl)-4-[[5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 122507191) has the molecular formula C21H15F5N4O2 and a molecular weight of 450.37 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[[5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[[5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
PubChem CID122507191
Molecular FormulaC21H15F5N4O2
Molecular Weight450.37 g/mol
Exact Mass450.11
IUPAC Name2-(2,6-difluorophenyl)-4-[[5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESC[C@](O)(c1ccc(Nc2cc(-c3c(F)cccc3F)nc3c2C(=O)NC3)nc1)C(F)(F)F
InChIInChI=1S/C21H15F5N4O2/c1-20(32,21(24,25)26)10-5-6-16(27-8-10)30-14-7-13(17-11(22)3-2-4-12(17)23)29-15-9-28-19(31)18(14)15/h2-8,32H,9H2,1H3,(H,28,31)(H,27,29,30)/t20-/m0/s1
InChIKeyOQXNCJPDSBEUHQ-FQEVSTJZSA-N
XLogP4.18
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-(2,6-difluorophenyl)-4-[[5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[[5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-(2,6-difluorophenyl)-4-[[5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (CID 122507191) is 2-(2,6-difluorophenyl)-4-[[5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[[5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-[[5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is C[C@](O)(c1ccc(Nc2cc(-c3c(F)cccc3F)nc3c2C(=O)NC3)nc1)C(F)(F)F.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[[5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The InChIKey is OQXNCJPDSBEUHQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H15F5N4O2/c1-20(32,21(24,25)26)10-5-6-16(27-8-10)30-14-7-13(17-11(22)3-2-4-12(17)23)29-15-9-28-19(31)18(14)15/h2-8,32H,9H2,1H3,(H,28,31)(H,27,29,30)/t20-/m0/s1.
What are the key properties of 2-(2,6-difluorophenyl)-4-[[5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
2-(2,6-difluorophenyl)-4-[[5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 450.37 g/mol, XLogP of 4.18, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-[[5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 122507191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).