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

C28H24F4N6O3 — CID 86767253

IUPAC5-hydroxy-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-6-pyridin-3-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
SMILESC[C@@H](Cc1c(F)c(F)cc(F)c1F)NC1CCNC(=O)C1c1nc2cc3c(cc2[nH]1)C(O)N(c1cccnc1)C3=O
InChIInChI=1S/C28H24F4N6O3/c1-12(7-16-23(31)17(29)10-18(30)24(16)32)35-19-4-6-34-26(39)22(19)25-36-20-8-14-15(9-21(20)37-25)28(41)38(27(14)40)13-3-2-5-33-11-13/h2-3,5,8-12,19,22,27,35,40H,4,6-7H2,1H3,(H,34,39)(H,36,37)/t12-,19?,22?,27?/m0/s1
InChIKeyTXVSBITXXISZJE-OMAPALIVSA-N
MW568.53 g/mol
LogP3.36
Rot. Bonds6

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

5-hydroxy-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-6-pyridin-3-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one (PubChem CID 86767253) has the molecular formula C28H24F4N6O3 and a molecular weight of 568.53 g/mol. Its IUPAC name is 5-hydroxy-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-6-pyridin-3-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one.

Molecular Properties

Compound Name5-hydroxy-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-6-pyridin-3-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
PubChem CID86767253
Molecular FormulaC28H24F4N6O3
Molecular Weight568.53 g/mol
Exact Mass568.18
IUPAC Name5-hydroxy-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-6-pyridin-3-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
SMILESC[C@@H](Cc1c(F)c(F)cc(F)c1F)NC1CCNC(=O)C1c1nc2cc3c(cc2[nH]1)C(O)N(c1cccnc1)C3=O
InChIInChI=1S/C28H24F4N6O3/c1-12(7-16-23(31)17(29)10-18(30)24(16)32)35-19-4-6-34-26(39)22(19)25-36-20-8-14-15(9-21(20)37-25)28(41)38(27(14)40)13-3-2-5-33-11-13/h2-3,5,8-12,19,22,27,35,40H,4,6-7H2,1H3,(H,34,39)(H,36,37)/t12-,19?,22?,27?/m0/s1
InChIKeyTXVSBITXXISZJE-OMAPALIVSA-N
XLogP3.36
TPSA123.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.53
LogP ≤ 53.36
H-Bond Donors ≤ 54
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-hydroxy-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-6-pyridin-3-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
The IUPAC name of 5-hydroxy-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-6-pyridin-3-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one (CID 86767253) is 5-hydroxy-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-6-pyridin-3-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one.
What is the SMILES notation for 5-hydroxy-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-6-pyridin-3-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
The canonical SMILES for 5-hydroxy-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-6-pyridin-3-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one is C[C@@H](Cc1c(F)c(F)cc(F)c1F)NC1CCNC(=O)C1c1nc2cc3c(cc2[nH]1)C(O)N(c1cccnc1)C3=O.
What is the InChIKey of 5-hydroxy-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-6-pyridin-3-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
The InChIKey is TXVSBITXXISZJE-OMAPALIVSA-N. The full InChI is InChI=1S/C28H24F4N6O3/c1-12(7-16-23(31)17(29)10-18(30)24(16)32)35-19-4-6-34-26(39)22(19)25-36-20-8-14-15(9-21(20)37-25)28(41)38(27(14)40)13-3-2-5-33-11-13/h2-3,5,8-12,19,22,27,35,40H,4,6-7H2,1H3,(H,34,39)(H,36,37)/t12-,19?,22?,27?/m0/s1.
What are the key properties of 5-hydroxy-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-6-pyridin-3-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
5-hydroxy-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-6-pyridin-3-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one has a molecular weight of 568.53 g/mol, XLogP of 3.36, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-6-pyridin-3-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one is sourced from PubChem (CID 86767253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).