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

C26H25ClFN5O3 — CID 139208515

IUPAC2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine-6-carboxylic acid
SMILESCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ncc(C(=O)O)cc21
InChIInChI=1S/C26H25ClFN5O3/c1-32-22-11-18(26(34)35)13-29-25(22)31-23(32)14-33-9-7-16(8-10-33)21-3-2-4-24(30-21)36-15-17-5-6-19(27)12-20(17)28/h2-6,11-13,16H,7-10,14-15H2,1H3,(H,34,35)
InChIKeyCLPPFFXIVOGIGL-UHFFFAOYSA-N
MW509.97 g/mol
LogP4.81
Rot. Bonds7

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

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine-6-carboxylic acid (PubChem CID 139208515) has the molecular formula C26H25ClFN5O3 and a molecular weight of 509.97 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-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-methylimidazo[4,5-b]pyridine-6-carboxylic acid
PubChem CID139208515
Molecular FormulaC26H25ClFN5O3
Molecular Weight509.97 g/mol
Exact Mass509.16
IUPAC Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine-6-carboxylic acid
SMILESCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ncc(C(=O)O)cc21
InChIInChI=1S/C26H25ClFN5O3/c1-32-22-11-18(26(34)35)13-29-25(22)31-23(32)14-33-9-7-16(8-10-33)21-3-2-4-24(30-21)36-15-17-5-6-19(27)12-20(17)28/h2-6,11-13,16H,7-10,14-15H2,1H3,(H,34,35)
InChIKeyCLPPFFXIVOGIGL-UHFFFAOYSA-N
XLogP4.81
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.97
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-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-methylimidazo[4,5-b]pyridine-6-carboxylic acid (CID 139208515) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-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-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-methylimidazo[4,5-b]pyridine-6-carboxylic acid is Cn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ncc(C(=O)O)cc21.
What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine-6-carboxylic acid?
The InChIKey is CLPPFFXIVOGIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN5O3/c1-32-22-11-18(26(34)35)13-29-25(22)31-23(32)14-33-9-7-16(8-10-33)21-3-2-4-24(30-21)36-15-17-5-6-19(27)12-20(17)28/h2-6,11-13,16H,7-10,14-15H2,1H3,(H,34,35).
What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine-6-carboxylic acid?
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine-6-carboxylic acid has a molecular weight of 509.97 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-methylimidazo[4,5-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 139208515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).