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

C29H32F4N6O2 — CID 86767248

IUPAC6-(1-methylpiperidin-4-yl)-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-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)CN(C1CCN(C)CC1)C3=O
InChIInChI=1S/C29H32F4N6O2/c1-14(9-18-25(32)19(30)12-20(31)26(18)33)35-21-3-6-34-28(40)24(21)27-36-22-10-15-13-39(16-4-7-38(2)8-5-16)29(41)17(15)11-23(22)37-27/h10-12,14,16,21,24,35H,3-9,13H2,1-2H3,(H,34,40)(H,36,37)/t14-,21?,24?/m0/s1
InChIKeyMZPAXRZDWSGNFH-BSWYAJJNSA-N
MW572.61 g/mol
LogP3.36
Rot. Bonds6

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

6-(1-methylpiperidin-4-yl)-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one (PubChem CID 86767248) has the molecular formula C29H32F4N6O2 and a molecular weight of 572.61 g/mol. Its IUPAC name is 6-(1-methylpiperidin-4-yl)-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one.

Molecular Properties

Compound Name6-(1-methylpiperidin-4-yl)-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
PubChem CID86767248
Molecular FormulaC29H32F4N6O2
Molecular Weight572.61 g/mol
Exact Mass572.25
IUPAC Name6-(1-methylpiperidin-4-yl)-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-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)CN(C1CCN(C)CC1)C3=O
InChIInChI=1S/C29H32F4N6O2/c1-14(9-18-25(32)19(30)12-20(31)26(18)33)35-21-3-6-34-28(40)24(21)27-36-22-10-15-13-39(16-4-7-38(2)8-5-16)29(41)17(15)11-23(22)37-27/h10-12,14,16,21,24,35H,3-9,13H2,1-2H3,(H,34,40)(H,36,37)/t14-,21?,24?/m0/s1
InChIKeyMZPAXRZDWSGNFH-BSWYAJJNSA-N
XLogP3.36
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.61
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

Tsr-011
CID 57345941
Felcisetrag
CID 11961293
2-{1-[(2-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl}-1H-1,3-benzodiazole-4-carboxamide
CID 11961002
2-[1-(2-phenylethyl)pyrrolidin-3-yl]-1H-1,3-benzodiazole-4-carboxamide
CID 25190732
2-{2-fluoro-4-[(2S)-piperidin-2-yl]phenyl}-1H-benzimidazole-7-carboxamide
CID 46173035
6-Fluoro-2-(2-fluoro-4-pyrrolidin-2-ylphenyl)-1H-benzimidazole-4-carboxamide
CID 16665934
6-Fluoro-2-(4-piperidin-2-ylphenyl)-1H-benzimidazole-4-carboxamide
CID 16666250
2-[2-Fluoro-4-[(2S)-2-pyrrolidinyl]phenyl]-1H-benzimidazole-7-carboxamide
CID 16666333
TSR-011-isomer
CID 57329726
3-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide
CID 60195911
4-Amino-3-{6-[(4-methylpiperazinyl)carbonyl]benzimidazol-2-yl}hydroquinolin-2-one
CID 135674144
IL-17 modulator 6
CID 163196388

Frequently Asked Questions

What is the IUPAC name of 6-(1-methylpiperidin-4-yl)-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
The IUPAC name of 6-(1-methylpiperidin-4-yl)-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one (CID 86767248) is 6-(1-methylpiperidin-4-yl)-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one.
What is the SMILES notation for 6-(1-methylpiperidin-4-yl)-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
The canonical SMILES for 6-(1-methylpiperidin-4-yl)-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-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)CN(C1CCN(C)CC1)C3=O.
What is the InChIKey of 6-(1-methylpiperidin-4-yl)-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
The InChIKey is MZPAXRZDWSGNFH-BSWYAJJNSA-N. The full InChI is InChI=1S/C29H32F4N6O2/c1-14(9-18-25(32)19(30)12-20(31)26(18)33)35-21-3-6-34-28(40)24(21)27-36-22-10-15-13-39(16-4-7-38(2)8-5-16)29(41)17(15)11-23(22)37-27/h10-12,14,16,21,24,35H,3-9,13H2,1-2H3,(H,34,40)(H,36,37)/t14-,21?,24?/m0/s1.
What are the key properties of 6-(1-methylpiperidin-4-yl)-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
6-(1-methylpiperidin-4-yl)-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one has a molecular weight of 572.61 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methylpiperidin-4-yl)-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one is sourced from PubChem (CID 86767248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).