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

C31H31ClFN5O4 — CID 167388914

IUPAC2-[[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
SMILESO=C(O)c1ccc2nc(CN3CCC(Oc4cccc(C5(c6ccc(Cl)cc6F)CC5)n4)CC3)n(C[C@@H]3CCO3)c2n1
InChIInChI=1S/C31H31ClFN5O4/c32-19-4-5-22(23(33)16-19)31(11-12-31)26-2-1-3-28(36-26)42-20-8-13-37(14-9-20)18-27-34-24-6-7-25(30(39)40)35-29(24)38(27)17-21-10-15-41-21/h1-7,16,20-21H,8-15,17-18H2,(H,39,40)/t21-/m0/s1
InChIKeyOVBLFEVNDPTSIR-NRFANRHFSA-N
MW592.07 g/mol
LogP5.23
Rot. Bonds9

About 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

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 (PubChem CID 167388914) has the molecular formula C31H31ClFN5O4 and a molecular weight of 592.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID167388914
Molecular FormulaC31H31ClFN5O4
Molecular Weight592.07 g/mol
Exact Mass591.20
IUPAC Name2-[[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
SMILESO=C(O)c1ccc2nc(CN3CCC(Oc4cccc(C5(c6ccc(Cl)cc6F)CC5)n4)CC3)n(C[C@@H]3CCO3)c2n1
InChIInChI=1S/C31H31ClFN5O4/c32-19-4-5-22(23(33)16-19)31(11-12-31)26-2-1-3-28(36-26)42-20-8-13-37(14-9-20)18-27-34-24-6-7-25(30(39)40)35-29(24)38(27)17-21-10-15-41-21/h1-7,16,20-21H,8-15,17-18H2,(H,39,40)/t21-/m0/s1
InChIKeyOVBLFEVNDPTSIR-NRFANRHFSA-N
XLogP5.23
TPSA102.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.07
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-[[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-[(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
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-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methylchromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 167451461
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-[[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
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
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
methyl 2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methylchromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate
CID 171569339
2-[[4-[(3R)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
CID 177373612
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)c1ccc2nc(CN3CCC(Oc4cccc(C5(c6ccc(Cl)cc6F)CC5)n4)CC3)n(C[C@@H]3CCO3)c2n1.
What is the InChIKey of 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?
The InChIKey is OVBLFEVNDPTSIR-NRFANRHFSA-N. The full InChI is InChI=1S/C31H31ClFN5O4/c32-19-4-5-22(23(33)16-19)31(11-12-31)26-2-1-3-28(36-26)42-20-8-13-37(14-9-20)18-27-34-24-6-7-25(30(39)40)35-29(24)38(27)17-21-10-15-41-21/h1-7,16,20-21H,8-15,17-18H2,(H,39,40)/t21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 592.07 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167388914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).