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

C25H21FN6O2 — CID 122507183

IUPAC2-[4-[[5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile
SMILESN#Cc1cccc(F)c1-c1cc(Nc2ccc(N3C[C@H]4COC[C@H]4C3)cn2)c2c(n1)CNC2=O
InChIInChI=1S/C25H21FN6O2/c26-18-3-1-2-14(7-27)23(18)19-6-20(24-21(30-19)9-29-25(24)33)31-22-5-4-17(8-28-22)32-10-15-12-34-13-16(15)11-32/h1-6,8,15-16H,9-13H2,(H,29,33)(H,28,30,31)/t15-,16+
InChIKeyWOXAOCIXRNZWMW-IYBDPMFKSA-N
MW456.48 g/mol
LogP3.22
Rot. Bonds4

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

2-[4-[[5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile (PubChem CID 122507183) has the molecular formula C25H21FN6O2 and a molecular weight of 456.48 g/mol. Its IUPAC name is 2-[4-[[5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-[4-[[5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile
PubChem CID122507183
Molecular FormulaC25H21FN6O2
Molecular Weight456.48 g/mol
Exact Mass456.17
IUPAC Name2-[4-[[5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile
SMILESN#Cc1cccc(F)c1-c1cc(Nc2ccc(N3C[C@H]4COC[C@H]4C3)cn2)c2c(n1)CNC2=O
InChIInChI=1S/C25H21FN6O2/c26-18-3-1-2-14(7-27)23(18)19-6-20(24-21(30-19)9-29-25(24)33)31-22-5-4-17(8-28-22)32-10-15-12-34-13-16(15)11-32/h1-6,8,15-16H,9-13H2,(H,29,33)(H,28,30,31)/t15-,16+
InChIKeyWOXAOCIXRNZWMW-IYBDPMFKSA-N
XLogP3.22
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile?
The IUPAC name of 2-[4-[[5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile (CID 122507183) is 2-[4-[[5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 2-[4-[[5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile?
The canonical SMILES for 2-[4-[[5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile is N#Cc1cccc(F)c1-c1cc(Nc2ccc(N3C[C@H]4COC[C@H]4C3)cn2)c2c(n1)CNC2=O.
What is the InChIKey of 2-[4-[[5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile?
The InChIKey is WOXAOCIXRNZWMW-IYBDPMFKSA-N. The full InChI is InChI=1S/C25H21FN6O2/c26-18-3-1-2-14(7-27)23(18)19-6-20(24-21(30-19)9-29-25(24)33)31-22-5-4-17(8-28-22)32-10-15-12-34-13-16(15)11-32/h1-6,8,15-16H,9-13H2,(H,29,33)(H,28,30,31)/t15-,16+.
What are the key properties of 2-[4-[[5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile?
2-[4-[[5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile has a molecular weight of 456.48 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 122507183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).