2-[[4-[[6-[(5-chlorothiophen-2-yl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid

C27H28ClN5O4S — CID 167388908

IUPAC2-[[4-[[6-[(5-chlorothiophen-2-yl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCC(Oc4cccc(Cc5ccc(Cl)s5)n4)CC3)n(C[C@@H]3CCO3)c2n1
InChIInChI=1S/C27H28ClN5O4S/c28-23-7-4-20(38-23)14-17-2-1-3-25(29-17)37-18-8-11-32(12-9-18)16-24-30-21-5-6-22(27(34)35)31-26(21)33(24)15-19-10-13-36-19/h1-7,18-19H,8-16H2,(H,34,35)/t19-/m0/s1
InChIKeySFTKJQCPYBRJFZ-IBGZPJMESA-N
MW554.07 g/mol
LogP4.66
Rot. Bonds9

About 2-[[4-[[6-[(5-chlorothiophen-2-yl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid

2-[[4-[[6-[(5-chlorothiophen-2-yl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 167388908) has the molecular formula C27H28ClN5O4S and a molecular weight of 554.07 g/mol. Its IUPAC name is 2-[[4-[[6-[(5-chlorothiophen-2-yl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[[6-[(5-chlorothiophen-2-yl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
PubChem CID167388908
Molecular FormulaC27H28ClN5O4S
Molecular Weight554.07 g/mol
Exact Mass553.16
IUPAC Name2-[[4-[[6-[(5-chlorothiophen-2-yl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCC(Oc4cccc(Cc5ccc(Cl)s5)n4)CC3)n(C[C@@H]3CCO3)c2n1
InChIInChI=1S/C27H28ClN5O4S/c28-23-7-4-20(38-23)14-17-2-1-3-25(29-17)37-18-8-11-32(12-9-18)16-24-30-21-5-6-22(27(34)35)31-26(21)33(24)15-19-10-13-36-19/h1-7,18-19H,8-16H2,(H,34,35)/t19-/m0/s1
InChIKeySFTKJQCPYBRJFZ-IBGZPJMESA-N
XLogP4.66
TPSA102.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.07
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[[6-[(5-chlorothiophen-2-yl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-[[6-[(2-chlorophenyl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 167388725
3-(oxetan-2-ylmethyl)-2-[[4-[[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 167388798
3-(oxetan-2-ylmethyl)-2-[[4-[[6-[(3-oxo-1H-isoindol-2-yl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 167388829
2-[[4-[2-chloro-3-[(4-chlorophenyl)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 167388786
2-[[4-[[6-[1-(4-chloro-2-fluorophenyl)cyclopropyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 167388914
2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-3-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
CID 167388701
2-[[4-[[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 170938410
2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxamide
CID 167388657
2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 167388808
2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]-2-fluorophenoxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
CID 167388707
2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 167003246
2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 170938463

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[6-[(5-chlorothiophen-2-yl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?
The IUPAC name of 2-[[4-[[6-[(5-chlorothiophen-2-yl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (CID 167388908) is 2-[[4-[[6-[(5-chlorothiophen-2-yl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[[6-[(5-chlorothiophen-2-yl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?
The canonical SMILES for 2-[[4-[[6-[(5-chlorothiophen-2-yl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(Oc4cccc(Cc5ccc(Cl)s5)n4)CC3)n(C[C@@H]3CCO3)c2n1.
What is the InChIKey of 2-[[4-[[6-[(5-chlorothiophen-2-yl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?
The InChIKey is SFTKJQCPYBRJFZ-IBGZPJMESA-N. The full InChI is InChI=1S/C27H28ClN5O4S/c28-23-7-4-20(38-23)14-17-2-1-3-25(29-17)37-18-8-11-32(12-9-18)16-24-30-21-5-6-22(27(34)35)31-26(21)33(24)15-19-10-13-36-19/h1-7,18-19H,8-16H2,(H,34,35)/t19-/m0/s1.
What are the key properties of 2-[[4-[[6-[(5-chlorothiophen-2-yl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?
2-[[4-[[6-[(5-chlorothiophen-2-yl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 554.07 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[6-[(5-chlorothiophen-2-yl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 167388908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).