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

C34H33F3N8O4 — CID 123792854

IUPAC2-[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
SMILESO=C(O)c1ccnc(-c2cn(CCNCc3ccc(F)c(-c4cc(C(=O)O)cc(-c5cn(CCNCC6CC(F)(F)C6)cn5)n4)c3)cn2)c1
InChIInChI=1S/C34H33F3N8O4/c35-26-2-1-21(15-38-5-7-44-17-30(41-19-44)28-10-23(32(46)47)3-4-40-28)9-25(26)27-11-24(33(48)49)12-29(43-27)31-18-45(20-42-31)8-6-39-16-22-13-34(36,37)14-22/h1-4,9-12,17-20,22,38-39H,5-8,13-16H2,(H,46,47)(H,48,49)
InChIKeySGYOHEPIVISAHU-UHFFFAOYSA-N
MW674.68 g/mol
LogP4.83
Rot. Bonds15

About 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

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 (PubChem CID 123792854) has the molecular formula C34H33F3N8O4 and a molecular weight of 674.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID123792854
Molecular FormulaC34H33F3N8O4
Molecular Weight674.68 g/mol
Exact Mass674.26
IUPAC Name2-[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
SMILESO=C(O)c1ccnc(-c2cn(CCNCc3ccc(F)c(-c4cc(C(=O)O)cc(-c5cn(CCNCC6CC(F)(F)C6)cn5)n4)c3)cn2)c1
InChIInChI=1S/C34H33F3N8O4/c35-26-2-1-21(15-38-5-7-44-17-30(41-19-44)28-10-23(32(46)47)3-4-40-28)9-25(26)27-11-24(33(48)49)12-29(43-27)31-18-45(20-42-31)8-6-39-16-22-13-34(36,37)14-22/h1-4,9-12,17-20,22,38-39H,5-8,13-16H2,(H,46,47)(H,48,49)
InChIKeySGYOHEPIVISAHU-UHFFFAOYSA-N
XLogP4.83
TPSA160.08 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.68
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-5-[[4-(trifluoromethyl)pyridin-2-yl]carbamoyl]benzoic acid
CID 76901415
1-(4-Carboxy-2-methylphenyl)-5-(4-(1H-imidazol-1-yl)phenyl)-1H-pyrrole-2-propanoic acid
CID 70691617
US10273222, Example 90
CID 86269082
US10273222, Example 91
CID 86269083
US10273222, Example 92
CID 86269285
US10273222, Example 93
CID 86269286
US10273222, Example 101
CID 86269493
US10273222, Example 117
CID 90406689
US10273222, Example 79
CID 90406725
US10273222, Example 52
CID 90407019
US10273222, Example 68
CID 90407088
US10273222, Example 66
CID 90407098

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)c1ccnc(-c2cn(CCNCc3ccc(F)c(-c4cc(C(=O)O)cc(-c5cn(CCNCC6CC(F)(F)C6)cn5)n4)c3)cn2)c1.
What is the InChIKey of 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?
The InChIKey is SGYOHEPIVISAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N8O4/c35-26-2-1-21(15-38-5-7-44-17-30(41-19-44)28-10-23(32(46)47)3-4-40-28)9-25(26)27-11-24(33(48)49)12-29(43-27)31-18-45(20-42-31)8-6-39-16-22-13-34(36,37)14-22/h1-4,9-12,17-20,22,38-39H,5-8,13-16H2,(H,46,47)(H,48,49).
What are the key properties of 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?
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 has a molecular weight of 674.68 g/mol, XLogP of 4.83, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123792854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).