6-[2-(dimethylamino)ethyl]-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione

C27H28F4N6O3 — CID 86767249

IUPAC6-[2-(dimethylamino)ethyl]-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione
SMILESC[C@@H](Cc1c(F)c(F)cc(F)c1F)NC1CCNC(=O)C1c1nc2cc3c(cc2[nH]1)C(=O)N(CCN(C)C)C3=O
InChIInChI=1S/C27H28F4N6O3/c1-12(8-15-22(30)16(28)11-17(29)23(15)31)33-18-4-5-32-25(38)21(18)24-34-19-9-13-14(10-20(19)35-24)27(40)37(26(13)39)7-6-36(2)3/h9-12,18,21,33H,4-8H2,1-3H3,(H,32,38)(H,34,35)/t12-,18?,21?/m0/s1
InChIKeyONFBJYHMZUOCOP-HWKNKJOVSA-N
MW560.55 g/mol
LogP2.47
Rot. Bonds8

About 6-[2-(dimethylamino)ethyl]-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione

6-[2-(dimethylamino)ethyl]-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione (PubChem CID 86767249) has the molecular formula C27H28F4N6O3 and a molecular weight of 560.55 g/mol. Its IUPAC name is 6-[2-(dimethylamino)ethyl]-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione.

Molecular Properties

Compound Name6-[2-(dimethylamino)ethyl]-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione
PubChem CID86767249
Molecular FormulaC27H28F4N6O3
Molecular Weight560.55 g/mol
Exact Mass560.22
IUPAC Name6-[2-(dimethylamino)ethyl]-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione
SMILESC[C@@H](Cc1c(F)c(F)cc(F)c1F)NC1CCNC(=O)C1c1nc2cc3c(cc2[nH]1)C(=O)N(CCN(C)C)C3=O
InChIInChI=1S/C27H28F4N6O3/c1-12(8-15-22(30)16(28)11-17(29)23(15)31)33-18-4-5-32-25(38)21(18)24-34-19-9-13-14(10-20(19)35-24)27(40)37(26(13)39)7-6-36(2)3/h9-12,18,21,33H,4-8H2,1-3H3,(H,32,38)(H,34,35)/t12-,18?,21?/m0/s1
InChIKeyONFBJYHMZUOCOP-HWKNKJOVSA-N
XLogP2.47
TPSA110.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.55
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(dimethylamino)ethyl]-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione?
The IUPAC name of 6-[2-(dimethylamino)ethyl]-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione (CID 86767249) is 6-[2-(dimethylamino)ethyl]-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione.
What is the SMILES notation for 6-[2-(dimethylamino)ethyl]-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione?
The canonical SMILES for 6-[2-(dimethylamino)ethyl]-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione is C[C@@H](Cc1c(F)c(F)cc(F)c1F)NC1CCNC(=O)C1c1nc2cc3c(cc2[nH]1)C(=O)N(CCN(C)C)C3=O.
What is the InChIKey of 6-[2-(dimethylamino)ethyl]-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione?
The InChIKey is ONFBJYHMZUOCOP-HWKNKJOVSA-N. The full InChI is InChI=1S/C27H28F4N6O3/c1-12(8-15-22(30)16(28)11-17(29)23(15)31)33-18-4-5-32-25(38)21(18)24-34-19-9-13-14(10-20(19)35-24)27(40)37(26(13)39)7-6-36(2)3/h9-12,18,21,33H,4-8H2,1-3H3,(H,32,38)(H,34,35)/t12-,18?,21?/m0/s1.
What are the key properties of 6-[2-(dimethylamino)ethyl]-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione?
6-[2-(dimethylamino)ethyl]-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione has a molecular weight of 560.55 g/mol, XLogP of 2.47, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(dimethylamino)ethyl]-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione is sourced from PubChem (CID 86767249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).