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

C37H32ClF2N7O5 — CID 123536367

IUPAC2-[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
SMILESCOCCn1cnc(-c2cc(C(=O)O)cc(-c3cc(F)ccc3CN(C)CCn3cnc(-c4cc(C(=O)O)ccn4)c3)n2)c1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C37H32ClF2N7O5/c1-45(9-10-46-19-33(42-20-46)31-14-23(36(48)49)7-8-41-31)18-24-3-5-26(39)17-27(24)30-15-25(37(50)51)16-32(44-30)34-35(47(21-43-34)11-12-52-2)22-4-6-28(38)29(40)13-22/h3-8,13-17,19-21H,9-12,18H2,1-2H3,(H,48,49)(H,50,51)
InChIKeyKCTAWXRGFBUCAO-UHFFFAOYSA-N
MW728.16 g/mol
LogP6.64
Rot. Bonds14

About 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

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 (PubChem CID 123536367) has the molecular formula C37H32ClF2N7O5 and a molecular weight of 728.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID123536367
Molecular FormulaC37H32ClF2N7O5
Molecular Weight728.16 g/mol
Exact Mass727.21
IUPAC Name2-[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
SMILESCOCCn1cnc(-c2cc(C(=O)O)cc(-c3cc(F)ccc3CN(C)CCn3cnc(-c4cc(C(=O)O)ccn4)c3)n2)c1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C37H32ClF2N7O5/c1-45(9-10-46-19-33(42-20-46)31-14-23(36(48)49)7-8-41-31)18-24-3-5-26(39)17-27(24)30-15-25(37(50)51)16-32(44-30)34-35(47(21-43-34)11-12-52-2)22-4-6-28(38)29(40)13-22/h3-8,13-17,19-21H,9-12,18H2,1-2H3,(H,48,49)(H,50,51)
InChIKeyKCTAWXRGFBUCAO-UHFFFAOYSA-N
XLogP6.64
TPSA148.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.16
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

4-(5-chloropyridin-3-yl)-3-[(trans-4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]-3H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 76285806
4-(5-chloropyridin-3-yl)-3-[(4-methylcyclohexyl)methyl]-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]imidazo[4,5-c]pyridine-6-carboxylic acid
CID 90236161
4-(5-chloropyridin-3-yl)-3-[(trans-4-methylcyclohexyl)methyl]-2-[methyl(phenyl)amino]-3H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 76287754
4-(5-chloro-3-pyridinyl)-2-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboxylic acid
CID 90236269
US10273222, Example 19
CID 90406852
US10273222, Example 39
CID 90407084
US10273222, Example 31
CID 90407280
US10273222, Example 126
CID 90407323
US10273222, Example 127
CID 90407438
US10273222, Example 27
CID 90407517
US10273222, Example 29
CID 90407571
US10273222, Example 37
CID 90407610

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCn1cnc(-c2cc(C(=O)O)cc(-c3cc(F)ccc3CN(C)CCn3cnc(-c4cc(C(=O)O)ccn4)c3)n2)c1-c1ccc(Cl)c(F)c1.
What is the InChIKey of 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?
The InChIKey is KCTAWXRGFBUCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32ClF2N7O5/c1-45(9-10-46-19-33(42-20-46)31-14-23(36(48)49)7-8-41-31)18-24-3-5-26(39)17-27(24)30-15-25(37(50)51)16-32(44-30)34-35(47(21-43-34)11-12-52-2)22-4-6-28(38)29(40)13-22/h3-8,13-17,19-21H,9-12,18H2,1-2H3,(H,48,49)(H,50,51).
What are the key properties of 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?
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 has a molecular weight of 728.16 g/mol, XLogP of 6.64, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123536367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).