1H-benzimidazol-2-yl-[4-[[3-(dimethylamino)-2-pyridinyl]oxy]phenyl]methanone;[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-[1-(oxan-2-yl)benzimidazol-2-yl]methanone;methane;propane

C50H54BrN7O5 — CID 157461980

IUPAC1H-benzimidazol-2-yl-[4-[[3-(dimethylamino)-2-pyridinyl]oxy]phenyl]methanone;[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-[1-(oxan-2-yl)benzimidazol-2-yl]methanone;methane;propane
SMILESC.C.CCC.CN(C)c1cccnc1Oc1ccc(C(=O)c2nc3ccccc3[nH]2)cc1.O=C(c1ccc(Oc2ncccc2Br)cc1)c1nc2ccccc2n1C1CCCCO1
InChIInChI=1S/C24H20BrN3O3.C21H18N4O2.C3H8.2CH4/c25-18-6-5-14-26-24(18)31-17-12-10-16(11-13-17)22(29)23-27-19-7-1-2-8-20(19)28(23)21-9-3-4-15-30-21;1-25(2)18-8-5-13-22-21(18)27-15-11-9-14(10-12-15)19(26)20-23-16-6-3-4-7-17(16)24-20;1-3-2;;/h1-2,5-8,10-14,21H,3-4,9,15H2;3-13H,1-2H3,(H,23,24);3H2,1-2H3;2*1H4
InChIKeyBUALRTBANPZSEG-UHFFFAOYSA-N
MW912.93 g/mol
LogP12.65
Rot. Bonds10

About 1H-benzimidazol-2-yl-[4-[[3-(dimethylamino)-2-pyridinyl]oxy]phenyl]methanone;[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-[1-(oxan-2-yl)benzimidazol-2-yl]methanone;methane;propane

1H-benzimidazol-2-yl-[4-[[3-(dimethylamino)-2-pyridinyl]oxy]phenyl]methanone;[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-[1-(oxan-2-yl)benzimidazol-2-yl]methanone;methane;propane (PubChem CID 157461980) has the molecular formula C50H54BrN7O5 and a molecular weight of 912.93 g/mol. Its IUPAC name is 1H-benzimidazol-2-yl-[4-[[3-(dimethylamino)-2-pyridinyl]oxy]phenyl]methanone;[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-[1-(oxan-2-yl)benzimidazol-2-yl]methanone;methane;propane.

Molecular Properties

Compound Name1H-benzimidazol-2-yl-[4-[[3-(dimethylamino)-2-pyridinyl]oxy]phenyl]methanone;[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-[1-(oxan-2-yl)benzimidazol-2-yl]methanone;methane;propane
PubChem CID157461980
Molecular FormulaC50H54BrN7O5
Molecular Weight912.93 g/mol
Exact Mass911.34
IUPAC Name1H-benzimidazol-2-yl-[4-[[3-(dimethylamino)-2-pyridinyl]oxy]phenyl]methanone;[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-[1-(oxan-2-yl)benzimidazol-2-yl]methanone;methane;propane
SMILESC.C.CCC.CN(C)c1cccnc1Oc1ccc(C(=O)c2nc3ccccc3[nH]2)cc1.O=C(c1ccc(Oc2ncccc2Br)cc1)c1nc2ccccc2n1C1CCCCO1
InChIInChI=1S/C24H20BrN3O3.C21H18N4O2.C3H8.2CH4/c25-18-6-5-14-26-24(18)31-17-12-10-16(11-13-17)22(29)23-27-19-7-1-2-8-20(19)28(23)21-9-3-4-15-30-21;1-25(2)18-8-5-13-22-21(18)27-15-11-9-14(10-12-15)19(26)20-23-16-6-3-4-7-17(16)24-20;1-3-2;;/h1-2,5-8,10-14,21H,3-4,9,15H2;3-13H,1-2H3,(H,23,24);3H2,1-2H3;2*1H4
InChIKeyBUALRTBANPZSEG-UHFFFAOYSA-N
XLogP12.65
TPSA137.35 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.93
LogP ≤ 512.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1H-benzimidazol-2-yl-[4-[[3-(dimethylamino)-2-pyridinyl]oxy]phenyl]methanone;[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-[1-(oxan-2-yl)benzimidazol-2-yl]methanone;methane;propane with MolForge

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Related Compounds

Amg 579
CID 59351313
1h-Benzimidazol-2-Yl(4-{[3-(Tetrahydro-2h-Pyran-4-Yl)pyridin-2-Yl]oxy}phenyl)methanone
CID 59326858
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

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-yl-[4-[[3-(dimethylamino)-2-pyridinyl]oxy]phenyl]methanone;[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-[1-(oxan-2-yl)benzimidazol-2-yl]methanone;methane;propane?
The IUPAC name of 1H-benzimidazol-2-yl-[4-[[3-(dimethylamino)-2-pyridinyl]oxy]phenyl]methanone;[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-[1-(oxan-2-yl)benzimidazol-2-yl]methanone;methane;propane (CID 157461980) is 1H-benzimidazol-2-yl-[4-[[3-(dimethylamino)-2-pyridinyl]oxy]phenyl]methanone;[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-[1-(oxan-2-yl)benzimidazol-2-yl]methanone;methane;propane.
What is the SMILES notation for 1H-benzimidazol-2-yl-[4-[[3-(dimethylamino)-2-pyridinyl]oxy]phenyl]methanone;[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-[1-(oxan-2-yl)benzimidazol-2-yl]methanone;methane;propane?
The canonical SMILES for 1H-benzimidazol-2-yl-[4-[[3-(dimethylamino)-2-pyridinyl]oxy]phenyl]methanone;[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-[1-(oxan-2-yl)benzimidazol-2-yl]methanone;methane;propane is C.C.CCC.CN(C)c1cccnc1Oc1ccc(C(=O)c2nc3ccccc3[nH]2)cc1.O=C(c1ccc(Oc2ncccc2Br)cc1)c1nc2ccccc2n1C1CCCCO1.
What is the InChIKey of 1H-benzimidazol-2-yl-[4-[[3-(dimethylamino)-2-pyridinyl]oxy]phenyl]methanone;[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-[1-(oxan-2-yl)benzimidazol-2-yl]methanone;methane;propane?
The InChIKey is BUALRTBANPZSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3O3.C21H18N4O2.C3H8.2CH4/c25-18-6-5-14-26-24(18)31-17-12-10-16(11-13-17)22(29)23-27-19-7-1-2-8-20(19)28(23)21-9-3-4-15-30-21;1-25(2)18-8-5-13-22-21(18)27-15-11-9-14(10-12-15)19(26)20-23-16-6-3-4-7-17(16)24-20;1-3-2;;/h1-2,5-8,10-14,21H,3-4,9,15H2;3-13H,1-2H3,(H,23,24);3H2,1-2H3;2*1H4.
What are the key properties of 1H-benzimidazol-2-yl-[4-[[3-(dimethylamino)-2-pyridinyl]oxy]phenyl]methanone;[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-[1-(oxan-2-yl)benzimidazol-2-yl]methanone;methane;propane?
1H-benzimidazol-2-yl-[4-[[3-(dimethylamino)-2-pyridinyl]oxy]phenyl]methanone;[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-[1-(oxan-2-yl)benzimidazol-2-yl]methanone;methane;propane has a molecular weight of 912.93 g/mol, XLogP of 12.65, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-yl-[4-[[3-(dimethylamino)-2-pyridinyl]oxy]phenyl]methanone;[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-[1-(oxan-2-yl)benzimidazol-2-yl]methanone;methane;propane is sourced from PubChem (CID 157461980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).