2-[1-[2-[[2-[4-carboxy-6-[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]imidazol-4-yl]-2-pyridinyl]-4-fluorophenyl]methyl-ethylamino]ethyl]imidazol-4-yl]-6-[5-[[2-[4-(4-carboxy-2-pyridinyl)imidazol-1-yl]ethyl-cyclopropylamino]methyl]-2-fluorophenyl]pyridine-4-carboxylic acid

C60H57F3N12O6 — CID 123687661

IUPAC2-[1-[2-[[2-[4-carboxy-6-[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]imidazol-4-yl]-2-pyridinyl]-4-fluorophenyl]methyl-ethylamino]ethyl]imidazol-4-yl]-6-[5-[[2-[4-(4-carboxy-2-pyridinyl)imidazol-1-yl]ethyl-cyclopropylamino]methyl]-2-fluorophenyl]pyridine-4-carboxylic acid
SMILESCCN(CCn1cnc(-c2cc(C(=O)O)cc(-c3cc(CN(CCn4cnc(-c5cc(C(=O)O)ccn5)c4)C4CC4)ccc3F)n2)c1)Cc1ccc(F)cc1-c1cc(C(=O)O)cc(-c2cn(CCN(C)Cc3cccc(F)c3)cn2)n1
InChIInChI=1S/C60H57F3N12O6/c1-3-71(31-41-8-9-45(62)28-47(41)50-24-42(59(78)79)26-53(68-50)56-33-72(36-66-56)16-15-70(2)29-38-5-4-6-44(61)21-38)17-18-73-34-57(67-37-73)54-27-43(60(80)81)25-51(69-54)48-22-39(7-12-49(48)63)30-75(46-10-11-46)20-19-74-32-55(65-35-74)52-23-40(58(76)77)13-14-64-52/h4-9,12-14,21-28,32-37,46H,3,10-11,15-20,29-31H2,1-2H3,(H,76,77)(H,78,79)(H,80,81)
InChIKeyJPGZIHXRQRQPFF-UHFFFAOYSA-N
MW1099.19 g/mol
LogP9.63
Rot. Bonds25

About 2-[1-[2-[[2-[4-carboxy-6-[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]imidazol-4-yl]-2-pyridinyl]-4-fluorophenyl]methyl-ethylamino]ethyl]imidazol-4-yl]-6-[5-[[2-[4-(4-carboxy-2-pyridinyl)imidazol-1-yl]ethyl-cyclopropylamino]methyl]-2-fluorophenyl]pyridine-4-carboxylic acid

2-[1-[2-[[2-[4-carboxy-6-[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]imidazol-4-yl]-2-pyridinyl]-4-fluorophenyl]methyl-ethylamino]ethyl]imidazol-4-yl]-6-[5-[[2-[4-(4-carboxy-2-pyridinyl)imidazol-1-yl]ethyl-cyclopropylamino]methyl]-2-fluorophenyl]pyridine-4-carboxylic acid (PubChem CID 123687661) has the molecular formula C60H57F3N12O6 and a molecular weight of 1099.19 g/mol. Its IUPAC name is 2-[1-[2-[[2-[4-carboxy-6-[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]imidazol-4-yl]-2-pyridinyl]-4-fluorophenyl]methyl-ethylamino]ethyl]imidazol-4-yl]-6-[5-[[2-[4-(4-carboxy-2-pyridinyl)imidazol-1-yl]ethyl-cyclopropylamino]methyl]-2-fluorophenyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[2-[[2-[4-carboxy-6-[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]imidazol-4-yl]-2-pyridinyl]-4-fluorophenyl]methyl-ethylamino]ethyl]imidazol-4-yl]-6-[5-[[2-[4-(4-carboxy-2-pyridinyl)imidazol-1-yl]ethyl-cyclopropylamino]methyl]-2-fluorophenyl]pyridine-4-carboxylic acid
PubChem CID123687661
Molecular FormulaC60H57F3N12O6
Molecular Weight1099.19 g/mol
Exact Mass1098.45
IUPAC Name2-[1-[2-[[2-[4-carboxy-6-[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]imidazol-4-yl]-2-pyridinyl]-4-fluorophenyl]methyl-ethylamino]ethyl]imidazol-4-yl]-6-[5-[[2-[4-(4-carboxy-2-pyridinyl)imidazol-1-yl]ethyl-cyclopropylamino]methyl]-2-fluorophenyl]pyridine-4-carboxylic acid
SMILESCCN(CCn1cnc(-c2cc(C(=O)O)cc(-c3cc(CN(CCn4cnc(-c5cc(C(=O)O)ccn5)c4)C4CC4)ccc3F)n2)c1)Cc1ccc(F)cc1-c1cc(C(=O)O)cc(-c2cn(CCN(C)Cc3cccc(F)c3)cn2)n1
InChIInChI=1S/C60H57F3N12O6/c1-3-71(31-41-8-9-45(62)28-47(41)50-24-42(59(78)79)26-53(68-50)56-33-72(36-66-56)16-15-70(2)29-38-5-4-6-44(61)21-38)17-18-73-34-57(67-37-73)54-27-43(60(80)81)25-51(69-54)48-22-39(7-12-49(48)63)30-75(46-10-11-46)20-19-74-32-55(65-35-74)52-23-40(58(76)77)13-14-64-52/h4-9,12-14,21-28,32-37,46H,3,10-11,15-20,29-31H2,1-2H3,(H,76,77)(H,78,79)(H,80,81)
InChIKeyJPGZIHXRQRQPFF-UHFFFAOYSA-N
XLogP9.63
TPSA213.75 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001099.19
LogP ≤ 59.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 2-[1-[2-[[2-[4-carboxy-6-[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]imidazol-4-yl]-2-pyridinyl]-4-fluorophenyl]methyl-ethylamino]ethyl]imidazol-4-yl]-6-[5-[[2-[4-(4-carboxy-2-pyridinyl)imidazol-1-yl]ethyl-cyclopropylamino]methyl]-2-fluorophenyl]pyridine-4-carboxylic acid with MolForge

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Related Compounds

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CID 90406725
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CID 90407168
US10273222, Example 84
CID 90407344
US10273222, Example 125
CID 90407851
2-{1-[(5-methylpyrazin-2-yl)methyl]-4-phenyl-1H-imidazol-5-yl}benzoic acid
CID 50953355
2-[1-[2-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
CID 90440514
2-[1-[2-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
CID 90440541
2-[2-[[2-[4-(4-Carboxy-2-pyridinyl)imidazol-1-yl]ethyl-methylamino]methyl]-5-fluorophenyl]-6-[5-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)imidazol-4-yl]pyridine-4-carboxylic acid
CID 123536367
2-[5-[[2-[4-(4-Carboxy-2-pyridinyl)imidazol-1-yl]ethyl-methylamino]methyl]-2-(trifluoromethyl)phenyl]-6-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
CID 123579787
2-[5-(4-Fluorophenyl)-1-[2-(2-methylphenyl)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
CID 123703825
2-[[1-[4-[5-(4-Carboxy-2-pyridinyl)-3-methylimidazol-4-yl]phenyl]cyclopropyl]methoxymethyl]-6-[5-(3-fluorophenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid
CID 123730589
2-[5-[[2-[4-(4-Carboxy-2-pyridinyl)imidazol-1-yl]ethylamino]methyl]-2-fluorophenyl]-6-[1-[2-[(3,3-difluorocyclobutyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
CID 123792854

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[2-[4-carboxy-6-[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]imidazol-4-yl]-2-pyridinyl]-4-fluorophenyl]methyl-ethylamino]ethyl]imidazol-4-yl]-6-[5-[[2-[4-(4-carboxy-2-pyridinyl)imidazol-1-yl]ethyl-cyclopropylamino]methyl]-2-fluorophenyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[1-[2-[[2-[4-carboxy-6-[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]imidazol-4-yl]-2-pyridinyl]-4-fluorophenyl]methyl-ethylamino]ethyl]imidazol-4-yl]-6-[5-[[2-[4-(4-carboxy-2-pyridinyl)imidazol-1-yl]ethyl-cyclopropylamino]methyl]-2-fluorophenyl]pyridine-4-carboxylic acid (CID 123687661) is 2-[1-[2-[[2-[4-carboxy-6-[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]imidazol-4-yl]-2-pyridinyl]-4-fluorophenyl]methyl-ethylamino]ethyl]imidazol-4-yl]-6-[5-[[2-[4-(4-carboxy-2-pyridinyl)imidazol-1-yl]ethyl-cyclopropylamino]methyl]-2-fluorophenyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[1-[2-[[2-[4-carboxy-6-[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]imidazol-4-yl]-2-pyridinyl]-4-fluorophenyl]methyl-ethylamino]ethyl]imidazol-4-yl]-6-[5-[[2-[4-(4-carboxy-2-pyridinyl)imidazol-1-yl]ethyl-cyclopropylamino]methyl]-2-fluorophenyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[1-[2-[[2-[4-carboxy-6-[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]imidazol-4-yl]-2-pyridinyl]-4-fluorophenyl]methyl-ethylamino]ethyl]imidazol-4-yl]-6-[5-[[2-[4-(4-carboxy-2-pyridinyl)imidazol-1-yl]ethyl-cyclopropylamino]methyl]-2-fluorophenyl]pyridine-4-carboxylic acid is CCN(CCn1cnc(-c2cc(C(=O)O)cc(-c3cc(CN(CCn4cnc(-c5cc(C(=O)O)ccn5)c4)C4CC4)ccc3F)n2)c1)Cc1ccc(F)cc1-c1cc(C(=O)O)cc(-c2cn(CCN(C)Cc3cccc(F)c3)cn2)n1.
What is the InChIKey of 2-[1-[2-[[2-[4-carboxy-6-[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]imidazol-4-yl]-2-pyridinyl]-4-fluorophenyl]methyl-ethylamino]ethyl]imidazol-4-yl]-6-[5-[[2-[4-(4-carboxy-2-pyridinyl)imidazol-1-yl]ethyl-cyclopropylamino]methyl]-2-fluorophenyl]pyridine-4-carboxylic acid?
The InChIKey is JPGZIHXRQRQPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H57F3N12O6/c1-3-71(31-41-8-9-45(62)28-47(41)50-24-42(59(78)79)26-53(68-50)56-33-72(36-66-56)16-15-70(2)29-38-5-4-6-44(61)21-38)17-18-73-34-57(67-37-73)54-27-43(60(80)81)25-51(69-54)48-22-39(7-12-49(48)63)30-75(46-10-11-46)20-19-74-32-55(65-35-74)52-23-40(58(76)77)13-14-64-52/h4-9,12-14,21-28,32-37,46H,3,10-11,15-20,29-31H2,1-2H3,(H,76,77)(H,78,79)(H,80,81).
What are the key properties of 2-[1-[2-[[2-[4-carboxy-6-[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]imidazol-4-yl]-2-pyridinyl]-4-fluorophenyl]methyl-ethylamino]ethyl]imidazol-4-yl]-6-[5-[[2-[4-(4-carboxy-2-pyridinyl)imidazol-1-yl]ethyl-cyclopropylamino]methyl]-2-fluorophenyl]pyridine-4-carboxylic acid?
2-[1-[2-[[2-[4-carboxy-6-[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]imidazol-4-yl]-2-pyridinyl]-4-fluorophenyl]methyl-ethylamino]ethyl]imidazol-4-yl]-6-[5-[[2-[4-(4-carboxy-2-pyridinyl)imidazol-1-yl]ethyl-cyclopropylamino]methyl]-2-fluorophenyl]pyridine-4-carboxylic acid has a molecular weight of 1099.19 g/mol, XLogP of 9.63, 25 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[[2-[4-carboxy-6-[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]imidazol-4-yl]-2-pyridinyl]-4-fluorophenyl]methyl-ethylamino]ethyl]imidazol-4-yl]-6-[5-[[2-[4-(4-carboxy-2-pyridinyl)imidazol-1-yl]ethyl-cyclopropylamino]methyl]-2-fluorophenyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 123687661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).