5-methoxy-2-[2-oxo-4-[1-(2,3,5,6-tetrafluorophenyl)propan-2-ylamino]piperidin-3-yl]-6-pyridin-3-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one

C29H26F4N6O3 — CID 86767254

IUPAC5-methoxy-2-[2-oxo-4-[1-(2,3,5,6-tetrafluorophenyl)propan-2-ylamino]piperidin-3-yl]-6-pyridin-3-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
SMILESCOC1c2cc3[nH]c(C4C(=O)NCCC4NC(C)Cc4c(F)c(F)cc(F)c4F)nc3cc2C(=O)N1c1cccnc1
InChIInChI=1S/C29H26F4N6O3/c1-13(8-17-24(32)18(30)11-19(31)25(17)33)36-20-5-7-35-27(40)23(20)26-37-21-9-15-16(10-22(21)38-26)29(42-2)39(28(15)41)14-4-3-6-34-12-14/h3-4,6,9-13,20,23,29,36H,5,7-8H2,1-2H3,(H,35,40)(H,37,38)
InChIKeyCREZICZIIQMIJP-UHFFFAOYSA-N
MW582.56 g/mol
LogP4.01
Rot. Bonds7

About 5-methoxy-2-[2-oxo-4-[1-(2,3,5,6-tetrafluorophenyl)propan-2-ylamino]piperidin-3-yl]-6-pyridin-3-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one

5-methoxy-2-[2-oxo-4-[1-(2,3,5,6-tetrafluorophenyl)propan-2-ylamino]piperidin-3-yl]-6-pyridin-3-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one (PubChem CID 86767254) has the molecular formula C29H26F4N6O3 and a molecular weight of 582.56 g/mol. Its IUPAC name is 5-methoxy-2-[2-oxo-4-[1-(2,3,5,6-tetrafluorophenyl)propan-2-ylamino]piperidin-3-yl]-6-pyridin-3-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one.

Molecular Properties

Compound Name5-methoxy-2-[2-oxo-4-[1-(2,3,5,6-tetrafluorophenyl)propan-2-ylamino]piperidin-3-yl]-6-pyridin-3-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
PubChem CID86767254
Molecular FormulaC29H26F4N6O3
Molecular Weight582.56 g/mol
Exact Mass582.20
IUPAC Name5-methoxy-2-[2-oxo-4-[1-(2,3,5,6-tetrafluorophenyl)propan-2-ylamino]piperidin-3-yl]-6-pyridin-3-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
SMILESCOC1c2cc3[nH]c(C4C(=O)NCCC4NC(C)Cc4c(F)c(F)cc(F)c4F)nc3cc2C(=O)N1c1cccnc1
InChIInChI=1S/C29H26F4N6O3/c1-13(8-17-24(32)18(30)11-19(31)25(17)33)36-20-5-7-35-27(40)23(20)26-37-21-9-15-16(10-22(21)38-26)29(42-2)39(28(15)41)14-4-3-6-34-12-14/h3-4,6,9-13,20,23,29,36H,5,7-8H2,1-2H3,(H,35,40)(H,37,38)
InChIKeyCREZICZIIQMIJP-UHFFFAOYSA-N
XLogP4.01
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.56
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[2-oxo-4-[1-(2,3,5,6-tetrafluorophenyl)propan-2-ylamino]piperidin-3-yl]-6-pyridin-3-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
The IUPAC name of 5-methoxy-2-[2-oxo-4-[1-(2,3,5,6-tetrafluorophenyl)propan-2-ylamino]piperidin-3-yl]-6-pyridin-3-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one (CID 86767254) is 5-methoxy-2-[2-oxo-4-[1-(2,3,5,6-tetrafluorophenyl)propan-2-ylamino]piperidin-3-yl]-6-pyridin-3-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one.
What is the SMILES notation for 5-methoxy-2-[2-oxo-4-[1-(2,3,5,6-tetrafluorophenyl)propan-2-ylamino]piperidin-3-yl]-6-pyridin-3-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
The canonical SMILES for 5-methoxy-2-[2-oxo-4-[1-(2,3,5,6-tetrafluorophenyl)propan-2-ylamino]piperidin-3-yl]-6-pyridin-3-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one is COC1c2cc3[nH]c(C4C(=O)NCCC4NC(C)Cc4c(F)c(F)cc(F)c4F)nc3cc2C(=O)N1c1cccnc1.
What is the InChIKey of 5-methoxy-2-[2-oxo-4-[1-(2,3,5,6-tetrafluorophenyl)propan-2-ylamino]piperidin-3-yl]-6-pyridin-3-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
The InChIKey is CREZICZIIQMIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N6O3/c1-13(8-17-24(32)18(30)11-19(31)25(17)33)36-20-5-7-35-27(40)23(20)26-37-21-9-15-16(10-22(21)38-26)29(42-2)39(28(15)41)14-4-3-6-34-12-14/h3-4,6,9-13,20,23,29,36H,5,7-8H2,1-2H3,(H,35,40)(H,37,38).
What are the key properties of 5-methoxy-2-[2-oxo-4-[1-(2,3,5,6-tetrafluorophenyl)propan-2-ylamino]piperidin-3-yl]-6-pyridin-3-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
5-methoxy-2-[2-oxo-4-[1-(2,3,5,6-tetrafluorophenyl)propan-2-ylamino]piperidin-3-yl]-6-pyridin-3-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one has a molecular weight of 582.56 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[2-oxo-4-[1-(2,3,5,6-tetrafluorophenyl)propan-2-ylamino]piperidin-3-yl]-6-pyridin-3-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one is sourced from PubChem (CID 86767254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).