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

C37H31FN6O5 — CID 123730589

IUPAC2-[[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
SMILESCn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(C2(COCc3cc(C(=O)O)cc(-c4ncn(C)c4-c4cccc(F)c4)n3)CC2)cc1
InChIInChI=1S/C37H31FN6O5/c1-43-20-40-31(29-16-24(35(45)46)10-13-39-29)33(43)22-6-8-26(9-7-22)37(11-12-37)19-49-18-28-15-25(36(47)48)17-30(42-28)32-34(44(2)21-41-32)23-4-3-5-27(38)14-23/h3-10,13-17,20-21H,11-12,18-19H2,1-2H3,(H,45,46)(H,47,48)
InChIKeyCIWLRYNNIQQCRZ-UHFFFAOYSA-N
MW658.69 g/mol
LogP6.40
Rot. Bonds11

About 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

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 (PubChem CID 123730589) has the molecular formula C37H31FN6O5 and a molecular weight of 658.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID123730589
Molecular FormulaC37H31FN6O5
Molecular Weight658.69 g/mol
Exact Mass658.23
IUPAC Name2-[[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
SMILESCn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(C2(COCc3cc(C(=O)O)cc(-c4ncn(C)c4-c4cccc(F)c4)n3)CC2)cc1
InChIInChI=1S/C37H31FN6O5/c1-43-20-40-31(29-16-24(35(45)46)10-13-39-29)33(43)22-6-8-26(9-7-22)37(11-12-37)19-49-18-28-15-25(36(47)48)17-30(42-28)32-34(44(2)21-41-32)23-4-3-5-27(38)14-23/h3-10,13-17,20-21H,11-12,18-19H2,1-2H3,(H,45,46)(H,47,48)
InChIKeyCIWLRYNNIQQCRZ-UHFFFAOYSA-N
XLogP6.40
TPSA145.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.69
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

US10273222, Example 25
CID 90407041
US10273222, Example 9
CID 90407060
US10273222, Example 34
CID 90407340
US10273222, Example 17
CID 90407646
2-(4-Fluorophenyl)-6-[[1-(4-fluorophenyl)-2-(3-methylimidazol-4-yl)ethoxy]methyl]pyridine-3-carboxylic acid
CID 18324485
2-(4-Fluorophenyl)-6-[(4-fluorophenyl)-[2-(3-methylimidazol-4-yl)ethoxy]methyl]pyridine-3-carboxylic acid
CID 70130714
2-[5-[(3E,5Z)-7-(cyclopropylmethoxy)-3-fluorohepta-1,3,5-trien-2-yl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid
CID 90443342
4-[6-(hydroxymethyl)-5-[2-imidazol-1-yl-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-3-pyridinyl]-3-methylbenzoic acid
CID 118028854
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-[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
2-[5-(4-Fluorophenyl)-1-[2-(2-methylphenyl)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
CID 123703825

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(C2(COCc3cc(C(=O)O)cc(-c4ncn(C)c4-c4cccc(F)c4)n3)CC2)cc1.
What is the InChIKey of 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?
The InChIKey is CIWLRYNNIQQCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31FN6O5/c1-43-20-40-31(29-16-24(35(45)46)10-13-39-29)33(43)22-6-8-26(9-7-22)37(11-12-37)19-49-18-28-15-25(36(47)48)17-30(42-28)32-34(44(2)21-41-32)23-4-3-5-27(38)14-23/h3-10,13-17,20-21H,11-12,18-19H2,1-2H3,(H,45,46)(H,47,48).
What are the key properties of 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?
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 has a molecular weight of 658.69 g/mol, XLogP of 6.40, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123730589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).