1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one;(1S)-N-methyl-1-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine;(1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine;(1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine

C109H119F3N24O — CID 159769251

IUPAC1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one;(1S)-N-methyl-1-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine;(1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine;(1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine
SMILESCN[C@@H](C)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)cc2)[nH]1.CN[C@@H](C)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)CCc5ccccc5)[nH]4)cc3)cc2)[nH]1.CN[C@@H](C)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H](C)NC)[nH]4)cc3)cc2)[nH]1.CN[C@@H](C)c1ncc(-c2ccc(-c3ccc(-c4nc([C@@H]5CCCN5)[nH]c4C(F)(F)F)cc3)cc2)[nH]1
InChIInChI=1S/C34H36N6O.C26H27F3N6.C25H28N6.C24H28N6/c1-23(35-2)33-36-21-29(38-33)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-37-34(39-30)31-9-6-20-40(31)32(41)19-10-24-7-4-3-5-8-24;1-15(30-2)24-32-14-21(33-24)18-9-5-16(6-10-18)17-7-11-19(12-8-17)22-23(26(27,28)29)35-25(34-22)20-4-3-13-31-20;1-16(26-2)24-28-14-22(30-24)19-9-5-17(6-10-19)18-7-11-20(12-8-18)23-15-29-25(31-23)21-4-3-13-27-21;1-15(25-3)23-27-13-21(29-23)19-9-5-17(6-10-19)18-7-11-20(12-8-18)22-14-28-24(30-22)16(2)26-4/h3-5,7-8,11-18,21-23,31,35H,6,9-10,19-20H2,1-2H3,(H,36,38)(H,37,39);5-12,14-15,20,30-31H,3-4,13H2,1-2H3,(H,32,33)(H,34,35);5-12,14-16,21,26-27H,3-4,13H2,1-2H3,(H,28,30)(H,29,31);5-16,25-26H,1-4H3,(H,27,29)(H,28,30)/t23-,31-;15-,20-;16-,21-;15-,16-/m0000/s1
InChIKeyNFXCOQVLSWYUBJ-CUNXAUFXSA-N
MW1838.31 g/mol
LogP22.10
Rot. Bonds28

About 1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one;(1S)-N-methyl-1-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine;(1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine;(1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine

1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one;(1S)-N-methyl-1-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine;(1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine;(1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine (PubChem CID 159769251) has the molecular formula C109H119F3N24O and a molecular weight of 1838.31 g/mol. Its IUPAC name is 1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one;(1S)-N-methyl-1-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine;(1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine;(1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine.

Molecular Properties

Compound Name1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one;(1S)-N-methyl-1-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine;(1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine;(1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine
PubChem CID159769251
Molecular FormulaC109H119F3N24O
Molecular Weight1838.31 g/mol
Exact Mass1837.00
IUPAC Name1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one;(1S)-N-methyl-1-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine;(1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine;(1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine
SMILESCN[C@@H](C)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)cc2)[nH]1.CN[C@@H](C)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)CCc5ccccc5)[nH]4)cc3)cc2)[nH]1.CN[C@@H](C)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H](C)NC)[nH]4)cc3)cc2)[nH]1.CN[C@@H](C)c1ncc(-c2ccc(-c3ccc(-c4nc([C@@H]5CCCN5)[nH]c4C(F)(F)F)cc3)cc2)[nH]1
InChIInChI=1S/C34H36N6O.C26H27F3N6.C25H28N6.C24H28N6/c1-23(35-2)33-36-21-29(38-33)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-37-34(39-30)31-9-6-20-40(31)32(41)19-10-24-7-4-3-5-8-24;1-15(30-2)24-32-14-21(33-24)18-9-5-16(6-10-18)17-7-11-19(12-8-17)22-23(26(27,28)29)35-25(34-22)20-4-3-13-31-20;1-16(26-2)24-28-14-22(30-24)19-9-5-17(6-10-19)18-7-11-20(12-8-18)23-15-29-25(31-23)21-4-3-13-27-21;1-15(25-3)23-27-13-21(29-23)19-9-5-17(6-10-19)18-7-11-20(12-8-18)22-14-28-24(30-22)16(2)26-4/h3-5,7-8,11-18,21-23,31,35H,6,9-10,19-20H2,1-2H3,(H,36,38)(H,37,39);5-12,14-15,20,30-31H,3-4,13H2,1-2H3,(H,32,33)(H,34,35);5-12,14-16,21,26-27H,3-4,13H2,1-2H3,(H,28,30)(H,29,31);5-16,25-26H,1-4H3,(H,27,29)(H,28,30)/t23-,31-;15-,20-;16-,21-;15-,16-/m0000/s1
InChIKeyNFXCOQVLSWYUBJ-CUNXAUFXSA-N
XLogP22.10
TPSA333.96 Ų
H-Bond Donors15
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms137
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001838.31
LogP ≤ 522.10
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1016

Analyze 1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one;(1S)-N-methyl-1-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine;(1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine;(1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one;(1S)-N-methyl-1-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine;(1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine;(1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine?
The IUPAC name of 1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one;(1S)-N-methyl-1-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine;(1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine;(1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine (CID 159769251) is 1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one;(1S)-N-methyl-1-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine;(1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine;(1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine.
What is the SMILES notation for 1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one;(1S)-N-methyl-1-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine;(1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine;(1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine?
The canonical SMILES for 1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one;(1S)-N-methyl-1-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine;(1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine;(1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine is CN[C@@H](C)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)cc2)[nH]1.CN[C@@H](C)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)CCc5ccccc5)[nH]4)cc3)cc2)[nH]1.CN[C@@H](C)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H](C)NC)[nH]4)cc3)cc2)[nH]1.CN[C@@H](C)c1ncc(-c2ccc(-c3ccc(-c4nc([C@@H]5CCCN5)[nH]c4C(F)(F)F)cc3)cc2)[nH]1.
What is the InChIKey of 1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one;(1S)-N-methyl-1-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine;(1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine;(1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine?
The InChIKey is NFXCOQVLSWYUBJ-CUNXAUFXSA-N. The full InChI is InChI=1S/C34H36N6O.C26H27F3N6.C25H28N6.C24H28N6/c1-23(35-2)33-36-21-29(38-33)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-37-34(39-30)31-9-6-20-40(31)32(41)19-10-24-7-4-3-5-8-24;1-15(30-2)24-32-14-21(33-24)18-9-5-16(6-10-18)17-7-11-19(12-8-17)22-23(26(27,28)29)35-25(34-22)20-4-3-13-31-20;1-16(26-2)24-28-14-22(30-24)19-9-5-17(6-10-19)18-7-11-20(12-8-18)23-15-29-25(31-23)21-4-3-13-27-21;1-15(25-3)23-27-13-21(29-23)19-9-5-17(6-10-19)18-7-11-20(12-8-18)22-14-28-24(30-22)16(2)26-4/h3-5,7-8,11-18,21-23,31,35H,6,9-10,19-20H2,1-2H3,(H,36,38)(H,37,39);5-12,14-15,20,30-31H,3-4,13H2,1-2H3,(H,32,33)(H,34,35);5-12,14-16,21,26-27H,3-4,13H2,1-2H3,(H,28,30)(H,29,31);5-16,25-26H,1-4H3,(H,27,29)(H,28,30)/t23-,31-;15-,20-;16-,21-;15-,16-/m0000/s1.
What are the key properties of 1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one;(1S)-N-methyl-1-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine;(1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine;(1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine?
1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one;(1S)-N-methyl-1-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine;(1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine;(1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine has a molecular weight of 1838.31 g/mol, XLogP of 22.10, 28 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one;(1S)-N-methyl-1-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine;(1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine;(1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine is sourced from PubChem (CID 159769251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).