2-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridin-5-yl]acetic acid

C32H33ClFN7O4 — CID 170938518

About 2-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridin-5-yl]acetic acid

2-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridin-5-yl]acetic acid (PubChem CID 170938518) has the molecular formula C32H33ClFN7O4 and a molecular weight of 634.11 g/mol. Its IUPAC name is 2-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridin-5-yl]acetic acid
• PubChem CID: 170938518
• Molecular Formula: C32H33ClFN7O4
• Molecular Weight: 634.11 g/mol
• Exact Mass: 633.23
• IUPAC Name: 2-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridin-5-yl]acetic acid
• SMILES: CCn1cncc1Cn1c(CN2CCC(Oc3cccc(COc4ccc(Cl)cc4F)n3)CC2)nc2ccc(CC(=O)O)nc21
• InChI: InChI=1S/C32H33ClFN7O4/c1-2-40-20-35-16-24(40)17-41-29(38-27-8-7-22(15-31(42)43)37-32(27)41)18-39-12-10-25(11-13-39)45-30-5-3-4-23(36-30)19-44-28-9-6-21(33)14-26(28)34/h3-9,14,16,20,25H,2,10-13,15,17-19H2,1H3,(H,42,43)
• InChIKey: IATHROUQJINKEE-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 120.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.11
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridin-5-yl]acetic acid?

The IUPAC name of 2-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridin-5-yl]acetic acid (CID 170938518) is 2-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridin-5-yl]acetic acid.

What is the SMILES notation for 2-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridin-5-yl]acetic acid?

The canonical SMILES for 2-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridin-5-yl]acetic acid is CCn1cncc1Cn1c(CN2CCC(Oc3cccc(COc4ccc(Cl)cc4F)n3)CC2)nc2ccc(CC(=O)O)nc21.

What is the InChIKey of 2-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridin-5-yl]acetic acid?

The InChIKey is IATHROUQJINKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClFN7O4/c1-2-40-20-35-16-24(40)17-41-29(38-27-8-7-22(15-31(42)43)37-32(27)41)18-39-12-10-25(11-13-39)45-30-5-3-4-23(36-30)19-44-28-9-6-21(33)14-26(28)34/h3-9,14,16,20,25H,2,10-13,15,17-19H2,1H3,(H,42,43).

What are the key properties of 2-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridin-5-yl]acetic acid?

2-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridin-5-yl]acetic acid has a molecular weight of 634.11 g/mol, XLogP of 5.13, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridin-5-yl]acetic acid is sourced from PubChem (CID 170938518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).