4-[[6-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-pyridinyl]amino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

C24H21F2N5O2 — CID 122507128

IUPAC4-[[6-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-pyridinyl]amino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(N4C[C@H]5COC[C@H]5C4)nc3)c21
InChIInChI=1S/C24H21F2N5O2/c25-16-2-1-3-17(26)22(16)18-6-19(23-20(30-18)8-28-24(23)32)29-15-4-5-21(27-7-15)31-9-13-11-33-12-14(13)10-31/h1-7,13-14H,8-12H2,(H,28,32)(H,29,30)/t13-,14+
InChIKeyFJZVDLJMWVJWBO-OKILXGFUSA-N
MW449.46 g/mol
LogP3.49
Rot. Bonds4

About 4-[[6-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-pyridinyl]amino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

4-[[6-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-pyridinyl]amino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 122507128) has the molecular formula C24H21F2N5O2 and a molecular weight of 449.46 g/mol. Its IUPAC name is 4-[[6-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-pyridinyl]amino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name4-[[6-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-pyridinyl]amino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
PubChem CID122507128
Molecular FormulaC24H21F2N5O2
Molecular Weight449.46 g/mol
Exact Mass449.17
IUPAC Name4-[[6-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-pyridinyl]amino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(N4C[C@H]5COC[C@H]5C4)nc3)c21
InChIInChI=1S/C24H21F2N5O2/c25-16-2-1-3-17(26)22(16)18-6-19(23-20(30-18)8-28-24(23)32)29-15-4-5-21(27-7-15)31-9-13-11-33-12-14(13)10-31/h1-7,13-14H,8-12H2,(H,28,32)(H,29,30)/t13-,14+
InChIKeyFJZVDLJMWVJWBO-OKILXGFUSA-N
XLogP3.49
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[6-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-pyridinyl]amino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-pyridinyl]amino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 4-[[6-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-pyridinyl]amino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (CID 122507128) is 4-[[6-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-pyridinyl]amino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 4-[[6-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-pyridinyl]amino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 4-[[6-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-pyridinyl]amino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is O=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(N4C[C@H]5COC[C@H]5C4)nc3)c21.
What is the InChIKey of 4-[[6-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-pyridinyl]amino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The InChIKey is FJZVDLJMWVJWBO-OKILXGFUSA-N. The full InChI is InChI=1S/C24H21F2N5O2/c25-16-2-1-3-17(26)22(16)18-6-19(23-20(30-18)8-28-24(23)32)29-15-4-5-21(27-7-15)31-9-13-11-33-12-14(13)10-31/h1-7,13-14H,8-12H2,(H,28,32)(H,29,30)/t13-,14+.
What are the key properties of 4-[[6-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-pyridinyl]amino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
4-[[6-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-pyridinyl]amino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 449.46 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-pyridinyl]amino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 122507128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).