3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-[1-(2-fluoropropanoyl)piperidin-4-yl]pyrazin-1-ium-1-yl]-1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-fluoropropan-1-one

C52H47F2N10O6+ — CID 91481506

IUPAC3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-[1-(2-fluoropropanoyl)piperidin-4-yl]pyrazin-1-ium-1-yl]-1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-fluoropropan-1-one
SMILESCC(F)C(=O)N1CCC(c2ncc[n+](CC(F)C(=O)N3CCC(c4nccnc4Oc4ccc(C(=O)c5nc6ccccc6[nH]5)cc4)CC3)c2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1
InChIInChI=1S/C52H46F2N10O6/c1-31(53)50(67)62-25-20-33(21-26-62)44-52(70-37-16-12-35(13-17-37)46(66)48-60-41-8-4-5-9-42(41)61-48)64(29-24-56-44)30-38(54)51(68)63-27-18-32(19-28-63)43-49(57-23-22-55-43)69-36-14-10-34(11-15-36)45(65)47-58-39-6-2-3-7-40(39)59-47/h2-17,22-24,29,31-33,38H,18-21,25-28,30H2,1H3,(H-,58,59,60,61,65,66)/p+1
InChIKeyXXJWMRZPMGNXCI-UHFFFAOYSA-O
MW946.01 g/mol
LogP7.77
Rot. Bonds14

About 3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-[1-(2-fluoropropanoyl)piperidin-4-yl]pyrazin-1-ium-1-yl]-1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-fluoropropan-1-one

3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-[1-(2-fluoropropanoyl)piperidin-4-yl]pyrazin-1-ium-1-yl]-1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-fluoropropan-1-one (PubChem CID 91481506) has the molecular formula C52H47F2N10O6+ and a molecular weight of 946.01 g/mol. Its IUPAC name is 3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-[1-(2-fluoropropanoyl)piperidin-4-yl]pyrazin-1-ium-1-yl]-1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-fluoropropan-1-one.

Molecular Properties

Compound Name3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-[1-(2-fluoropropanoyl)piperidin-4-yl]pyrazin-1-ium-1-yl]-1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-fluoropropan-1-one
PubChem CID91481506
Molecular FormulaC52H47F2N10O6+
Molecular Weight946.01 g/mol
Exact Mass945.36
IUPAC Name3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-[1-(2-fluoropropanoyl)piperidin-4-yl]pyrazin-1-ium-1-yl]-1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-fluoropropan-1-one
SMILESCC(F)C(=O)N1CCC(c2ncc[n+](CC(F)C(=O)N3CCC(c4nccnc4Oc4ccc(C(=O)c5nc6ccccc6[nH]5)cc4)CC3)c2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1
InChIInChI=1S/C52H46F2N10O6/c1-31(53)50(67)62-25-20-33(21-26-62)44-52(70-37-16-12-35(13-17-37)46(66)48-60-41-8-4-5-9-42(41)61-48)64(29-24-56-44)30-38(54)51(68)63-27-18-32(19-28-63)43-49(57-23-22-55-43)69-36-14-10-34(11-15-36)45(65)47-58-39-6-2-3-7-40(39)59-47/h2-17,22-24,29,31-33,38H,18-21,25-28,30H2,1H3,(H-,58,59,60,61,65,66)/p+1
InChIKeyXXJWMRZPMGNXCI-UHFFFAOYSA-O
XLogP7.77
TPSA193.13 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500946.01
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-[1-(2-fluoropropanoyl)piperidin-4-yl]pyrazin-1-ium-1-yl]-1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-fluoropropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Amg 579
CID 59351313
1h-Benzimidazol-2-Yl(4-{[3-(Morpholin-4-Yl)pyrazin-2-Yl]oxy}phenyl)methanone
CID 46207938
4-(2-(4-(1H-benzo[d]imidazole-2-carbonyl)phenoxy)pyridin-3-yl)-1-methylpyrrolidin-2-one
CID 59326873
1-[3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
CID 59326903
1-[4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
CID 59327006
(1H-benzo[d]imidazol-2-yl)(4-(3-(tetrahydro-2H-pyran-4-yl)pyrazin-2-yloxy)phenyl)methanone
CID 59351198
(1H-benzo[d]imidazol-2-yl)(4-(3-(2-(trifluoromethyl)pyridin-4-yl)pyrazin-2-yloxy)phenyl)methanone
CID 46207696
1H-benzimidazol-2-yl-[4-[3-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone
CID 46207939
1H-benzimidazol-2-yl-[4-[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone
CID 46208071
1H-benzimidazol-2-yl-[4-[3-(4-hydroxypiperidin-1-yl)pyrazin-2-yl]oxyphenyl]methanone
CID 46208072
1H-benzimidazol-2-yl-[4-[3-(4-methoxypiperidin-1-yl)pyrazin-2-yl]oxyphenyl]methanone
CID 46208073
1H-benzimidazol-2-yl-[4-[3-(4-methylpiperazin-1-yl)pyrazin-2-yl]oxyphenyl]methanone
CID 46208209

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-[1-(2-fluoropropanoyl)piperidin-4-yl]pyrazin-1-ium-1-yl]-1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-fluoropropan-1-one?
The IUPAC name of 3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-[1-(2-fluoropropanoyl)piperidin-4-yl]pyrazin-1-ium-1-yl]-1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-fluoropropan-1-one (CID 91481506) is 3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-[1-(2-fluoropropanoyl)piperidin-4-yl]pyrazin-1-ium-1-yl]-1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-fluoropropan-1-one.
What is the SMILES notation for 3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-[1-(2-fluoropropanoyl)piperidin-4-yl]pyrazin-1-ium-1-yl]-1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-fluoropropan-1-one?
The canonical SMILES for 3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-[1-(2-fluoropropanoyl)piperidin-4-yl]pyrazin-1-ium-1-yl]-1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-fluoropropan-1-one is CC(F)C(=O)N1CCC(c2ncc[n+](CC(F)C(=O)N3CCC(c4nccnc4Oc4ccc(C(=O)c5nc6ccccc6[nH]5)cc4)CC3)c2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1.
What is the InChIKey of 3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-[1-(2-fluoropropanoyl)piperidin-4-yl]pyrazin-1-ium-1-yl]-1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-fluoropropan-1-one?
The InChIKey is XXJWMRZPMGNXCI-UHFFFAOYSA-O. The full InChI is InChI=1S/C52H46F2N10O6/c1-31(53)50(67)62-25-20-33(21-26-62)44-52(70-37-16-12-35(13-17-37)46(66)48-60-41-8-4-5-9-42(41)61-48)64(29-24-56-44)30-38(54)51(68)63-27-18-32(19-28-63)43-49(57-23-22-55-43)69-36-14-10-34(11-15-36)45(65)47-58-39-6-2-3-7-40(39)59-47/h2-17,22-24,29,31-33,38H,18-21,25-28,30H2,1H3,(H-,58,59,60,61,65,66)/p+1.
What are the key properties of 3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-[1-(2-fluoropropanoyl)piperidin-4-yl]pyrazin-1-ium-1-yl]-1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-fluoropropan-1-one?
3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-[1-(2-fluoropropanoyl)piperidin-4-yl]pyrazin-1-ium-1-yl]-1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-fluoropropan-1-one has a molecular weight of 946.01 g/mol, XLogP of 7.77, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-[1-(2-fluoropropanoyl)piperidin-4-yl]pyrazin-1-ium-1-yl]-1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-fluoropropan-1-one is sourced from PubChem (CID 91481506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).