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2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-7-methylimidazo[4,5-b]pyridine-6-carboxylic acid

C29H31ClFN5O4 — CID 139208521

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-7-methylimidazo[4,5-b]pyridine-6-carboxylic acid
SMILESCOCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ncc(C(=O)O)c(C)c21
InChIInChI=1S/C29H31ClFN5O4/c1-18-22(29(37)38)15-32-28-27(18)36(12-13-39-2)25(34-28)16-35-10-8-19(9-11-35)24-4-3-5-26(33-24)40-17-20-6-7-21(30)14-23(20)31/h3-7,14-15,19H,8-13,16-17H2,1-2H3,(H,37,38)
InChIKeyOZTAFVATPSCQSF-UHFFFAOYSA-N
MW568.05 g/mol
LogP5.23
Rot. Bonds10

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-7-methylimidazo[4,5-b]pyridine-6-carboxylic acid

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-7-methylimidazo[4,5-b]pyridine-6-carboxylic acid (PubChem CID 139208521) has the molecular formula C29H31ClFN5O4 and a molecular weight of 568.05 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-7-methylimidazo[4,5-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-7-methylimidazo[4,5-b]pyridine-6-carboxylic acid
PubChem CID139208521
Molecular FormulaC29H31ClFN5O4
Molecular Weight568.05 g/mol
Exact Mass567.20
IUPAC Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-7-methylimidazo[4,5-b]pyridine-6-carboxylic acid
SMILESCOCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ncc(C(=O)O)c(C)c21
InChIInChI=1S/C29H31ClFN5O4/c1-18-22(29(37)38)15-32-28-27(18)36(12-13-39-2)25(34-28)16-35-10-8-19(9-11-35)24-4-3-5-26(33-24)40-17-20-6-7-21(30)14-23(20)31/h3-7,14-15,19H,8-13,16-17H2,1-2H3,(H,37,38)
InChIKeyOZTAFVATPSCQSF-UHFFFAOYSA-N
XLogP5.23
TPSA102.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.05
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-7-methylimidazo[4,5-b]pyridine-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-7-methylimidazo[4,5-b]pyridine-6-carboxylic acid?
The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-7-methylimidazo[4,5-b]pyridine-6-carboxylic acid (CID 139208521) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-7-methylimidazo[4,5-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-7-methylimidazo[4,5-b]pyridine-6-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-7-methylimidazo[4,5-b]pyridine-6-carboxylic acid is COCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ncc(C(=O)O)c(C)c21.
What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-7-methylimidazo[4,5-b]pyridine-6-carboxylic acid?
The InChIKey is OZTAFVATPSCQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN5O4/c1-18-22(29(37)38)15-32-28-27(18)36(12-13-39-2)25(34-28)16-35-10-8-19(9-11-35)24-4-3-5-26(33-24)40-17-20-6-7-21(30)14-23(20)31/h3-7,14-15,19H,8-13,16-17H2,1-2H3,(H,37,38).
What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-7-methylimidazo[4,5-b]pyridine-6-carboxylic acid?
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-7-methylimidazo[4,5-b]pyridine-6-carboxylic acid has a molecular weight of 568.05 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-7-methylimidazo[4,5-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 139208521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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