2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid

C32H32ClFN6O4 — CID 170938650

IUPAC2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
SMILESCCn1cncc1Cn1c(CN2CCC(Oc3cccc(COc4ccc(Cl)cc4F)c3)CC2)nc2ccc(C(=O)O)nc21
InChIInChI=1S/C32H32ClFN6O4/c1-2-39-20-35-16-23(39)17-40-30(36-27-7-8-28(32(41)42)37-31(27)40)18-38-12-10-24(11-13-38)44-25-5-3-4-21(14-25)19-43-29-9-6-22(33)15-26(29)34/h3-9,14-16,20,24H,2,10-13,17-19H2,1H3,(H,41,42)
InChIKeyOUPAVVZYYATIQN-UHFFFAOYSA-N
MW619.10 g/mol
LogP5.81
Rot. Bonds11

About 2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid

2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 170938650) has the molecular formula C32H32ClFN6O4 and a molecular weight of 619.10 g/mol. Its IUPAC name is 2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
PubChem CID170938650
Molecular FormulaC32H32ClFN6O4
Molecular Weight619.10 g/mol
Exact Mass618.22
IUPAC Name2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
SMILESCCn1cncc1Cn1c(CN2CCC(Oc3cccc(COc4ccc(Cl)cc4F)c3)CC2)nc2ccc(C(=O)O)nc21
InChIInChI=1S/C32H32ClFN6O4/c1-2-39-20-35-16-23(39)17-40-30(36-27-7-8-28(32(41)42)37-31(27)40)18-38-12-10-24(11-13-38)44-25-5-3-4-21(14-25)19-43-29-9-6-22(33)15-26(29)34/h3-9,14-16,20,24H,2,10-13,17-19H2,1H3,(H,41,42)
InChIKeyOUPAVVZYYATIQN-UHFFFAOYSA-N
XLogP5.81
TPSA107.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.10
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid with MolForge

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Related Compounds

3-({6-[(3-Chloropyridin-2-yl)oxy]-1-methyl-1H-benzimidazol-2-yl}methoxy)benzoic acid
CID 46908722
3-[[6-[(5-Chloro-3-fluoro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 46908815
3-[[6-[(5-Chloro-3-methyl-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 46908816
US10208019, Example 2A-01
CID 134611229
US10208019, Example 10A-74
CID 134611035
US10208019, Example 11A-70
CID 134611057
US10208019, Example 2A-23
CID 134611062
US10208019, Example 10A-36
CID 134611070
US10208019, Example 10A-45
CID 134611098
US10208019, Example 10A-10
CID 134611132
US10208019, Example 10A-02
CID 134611149
US10208019, Example 10A-67
CID 134611164

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?
The IUPAC name of 2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (CID 170938650) is 2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?
The canonical SMILES for 2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is CCn1cncc1Cn1c(CN2CCC(Oc3cccc(COc4ccc(Cl)cc4F)c3)CC2)nc2ccc(C(=O)O)nc21.
What is the InChIKey of 2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?
The InChIKey is OUPAVVZYYATIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClFN6O4/c1-2-39-20-35-16-23(39)17-40-30(36-27-7-8-28(32(41)42)37-31(27)40)18-38-12-10-24(11-13-38)44-25-5-3-4-21(14-25)19-43-29-9-6-22(33)15-26(29)34/h3-9,14-16,20,24H,2,10-13,17-19H2,1H3,(H,41,42).
What are the key properties of 2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?
2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 619.10 g/mol, XLogP of 5.81, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 170938650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).