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

C28H29ClFN5O4 — CID 139208518

IUPAC2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCOCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2cnc(C(=O)O)cc21
InChIInChI=1S/C28H29ClFN5O4/c1-38-12-11-35-25-14-23(28(36)37)31-15-24(25)32-26(35)16-34-9-7-18(8-10-34)22-3-2-4-27(33-22)39-17-19-5-6-20(29)13-21(19)30/h2-6,13-15,18H,7-12,16-17H2,1H3,(H,36,37)
InChIKeyGTALRPOVFNODDP-UHFFFAOYSA-N
MW554.02 g/mol
LogP4.92
Rot. Bonds10

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

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)imidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 139208518) has the molecular formula C28H29ClFN5O4 and a molecular weight of 554.02 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)imidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)imidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID139208518
Molecular FormulaC28H29ClFN5O4
Molecular Weight554.02 g/mol
Exact Mass553.19
IUPAC Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCOCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2cnc(C(=O)O)cc21
InChIInChI=1S/C28H29ClFN5O4/c1-38-12-11-35-25-14-23(28(36)37)31-15-24(25)32-26(35)16-34-9-7-18(8-10-34)22-3-2-4-27(33-22)39-17-19-5-6-20(29)13-21(19)30/h2-6,13-15,18H,7-12,16-17H2,1H3,(H,36,37)
InChIKeyGTALRPOVFNODDP-UHFFFAOYSA-N
XLogP4.92
TPSA102.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.02
LogP ≤ 54.92
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)imidazo[4,5-c]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)imidazo[4,5-c]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)imidazo[4,5-c]pyridine-6-carboxylic acid (CID 139208518) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)imidazo[4,5-c]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)imidazo[4,5-c]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)imidazo[4,5-c]pyridine-6-carboxylic acid is COCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2cnc(C(=O)O)cc21.
What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)imidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is GTALRPOVFNODDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN5O4/c1-38-12-11-35-25-14-23(28(36)37)31-15-24(25)32-26(35)16-34-9-7-18(8-10-34)22-3-2-4-27(33-22)39-17-19-5-6-20(29)13-21(19)30/h2-6,13-15,18H,7-12,16-17H2,1H3,(H,36,37).
What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)imidazo[4,5-c]pyridine-6-carboxylic acid?
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)imidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 554.02 g/mol, XLogP of 4.92, 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)imidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 139208518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).