2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(1,3-oxazol-2-ylmethyl)imidazo[4,5-c]pyridine-6-carboxylic acid

C29H26ClFN6O4 — CID 139208517

IUPAC2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(1,3-oxazol-2-ylmethyl)imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESO=C(O)c1cc2c(cn1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2Cc1ncco1
InChIInChI=1S/C29H26ClFN6O4/c30-20-5-4-19(21(31)12-20)17-41-27-3-1-2-22(35-27)18-6-9-36(10-7-18)15-26-34-24-14-33-23(29(38)39)13-25(24)37(26)16-28-32-8-11-40-28/h1-5,8,11-14,18H,6-7,9-10,15-17H2,(H,38,39)
InChIKeyWESXKAMQGXBWLH-UHFFFAOYSA-N
MW577.02 g/mol
LogP5.31
Rot. Bonds9

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(1,3-oxazol-2-ylmethyl)imidazo[4,5-c]pyridine-6-carboxylic acid

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(1,3-oxazol-2-ylmethyl)imidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 139208517) has the molecular formula C29H26ClFN6O4 and a molecular weight of 577.02 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(1,3-oxazol-2-ylmethyl)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-(1,3-oxazol-2-ylmethyl)imidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID139208517
Molecular FormulaC29H26ClFN6O4
Molecular Weight577.02 g/mol
Exact Mass576.17
IUPAC Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(1,3-oxazol-2-ylmethyl)imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESO=C(O)c1cc2c(cn1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2Cc1ncco1
InChIInChI=1S/C29H26ClFN6O4/c30-20-5-4-19(21(31)12-20)17-41-27-3-1-2-22(35-27)18-6-9-36(10-7-18)15-26-34-24-14-33-23(29(38)39)13-25(24)37(26)16-28-32-8-11-40-28/h1-5,8,11-14,18H,6-7,9-10,15-17H2,(H,38,39)
InChIKeyWESXKAMQGXBWLH-UHFFFAOYSA-N
XLogP5.31
TPSA119.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.02
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(1,3-oxazol-2-ylmethyl)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-(1,3-oxazol-2-ylmethyl)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-(1,3-oxazol-2-ylmethyl)imidazo[4,5-c]pyridine-6-carboxylic acid (CID 139208517) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(1,3-oxazol-2-ylmethyl)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-(1,3-oxazol-2-ylmethyl)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-(1,3-oxazol-2-ylmethyl)imidazo[4,5-c]pyridine-6-carboxylic acid is O=C(O)c1cc2c(cn1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2Cc1ncco1.
What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(1,3-oxazol-2-ylmethyl)imidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is WESXKAMQGXBWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN6O4/c30-20-5-4-19(21(31)12-20)17-41-27-3-1-2-22(35-27)18-6-9-36(10-7-18)15-26-34-24-14-33-23(29(38)39)13-25(24)37(26)16-28-32-8-11-40-28/h1-5,8,11-14,18H,6-7,9-10,15-17H2,(H,38,39).
What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(1,3-oxazol-2-ylmethyl)imidazo[4,5-c]pyridine-6-carboxylic acid?
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(1,3-oxazol-2-ylmethyl)imidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 577.02 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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-(1,3-oxazol-2-ylmethyl)imidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 139208517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).