2-[1-[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid

C32H32ClFN4O5 — CID 175434559

IUPAC2-[1-[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
SMILESCC(c1nc2ccc(C(=O)O)nc2n1C[C@@H]1CCO1)N1CCC(c2cccc3c2O[C@@](C)(c2ccc(Cl)cc2F)O3)CC1
InChIInChI=1S/C32H32ClFN4O5/c1-18(29-35-25-8-9-26(31(39)40)36-30(25)38(29)17-21-12-15-41-21)37-13-10-19(11-14-37)22-4-3-5-27-28(22)43-32(2,42-27)23-7-6-20(33)16-24(23)34/h3-9,16,18-19,21H,10-15,17H2,1-2H3,(H,39,40)/t18?,21-,32-/m0/s1
InChIKeyDOHHVDPQOYZNIY-JRUROTAUSA-N
MW607.08 g/mol
LogP6.30
Rot. Bonds7

About 2-[1-[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid

2-[1-[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 175434559) has the molecular formula C32H32ClFN4O5 and a molecular weight of 607.08 g/mol. Its IUPAC name is 2-[1-[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-[1-[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
PubChem CID175434559
Molecular FormulaC32H32ClFN4O5
Molecular Weight607.08 g/mol
Exact Mass606.20
IUPAC Name2-[1-[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
SMILESCC(c1nc2ccc(C(=O)O)nc2n1C[C@@H]1CCO1)N1CCC(c2cccc3c2O[C@@](C)(c2ccc(Cl)cc2F)O3)CC1
InChIInChI=1S/C32H32ClFN4O5/c1-18(29-35-25-8-9-26(31(39)40)36-30(25)38(29)17-21-12-15-41-21)37-13-10-19(11-14-37)22-4-3-5-27-28(22)43-32(2,42-27)23-7-6-20(33)16-24(23)34/h3-9,16,18-19,21H,10-15,17H2,1-2H3,(H,39,40)/t18?,21-,32-/m0/s1
InChIKeyDOHHVDPQOYZNIY-JRUROTAUSA-N
XLogP6.30
TPSA98.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.08
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[1-[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid with MolForge

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Related Compounds

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-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-1-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-1,3-oxazole-4-carboxylic acid
CID 166074652
3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-1-(oxetan-2-ylmethyl)imidazol-4-yl]benzoic acid
CID 174191294
3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 174191293
(Z)-3-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoic acid
CID 166074591
3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]propanoic acid
CID 168817332
2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-7-fluoro-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 171360912
2-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]-1,3-oxazole-5-carboxylic acid
CID 171612389
lithium 3-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-3-hydroxypropanoate
CID 166074582
2-[(1S)-1-chloroethyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
CID 175368028
1-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]propane-1,3-diol
CID 174191382
6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(2-methoxypropyl)imidazo[4,5-c]pyridazine-3-carboxylic acid
CID 170428215

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?
The IUPAC name of 2-[1-[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (CID 175434559) is 2-[1-[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 2-[1-[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?
The canonical SMILES for 2-[1-[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is CC(c1nc2ccc(C(=O)O)nc2n1C[C@@H]1CCO1)N1CCC(c2cccc3c2O[C@@](C)(c2ccc(Cl)cc2F)O3)CC1.
What is the InChIKey of 2-[1-[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?
The InChIKey is DOHHVDPQOYZNIY-JRUROTAUSA-N. The full InChI is InChI=1S/C32H32ClFN4O5/c1-18(29-35-25-8-9-26(31(39)40)36-30(25)38(29)17-21-12-15-41-21)37-13-10-19(11-14-37)22-4-3-5-27-28(22)43-32(2,42-27)23-7-6-20(33)16-24(23)34/h3-9,16,18-19,21H,10-15,17H2,1-2H3,(H,39,40)/t18?,21-,32-/m0/s1.
What are the key properties of 2-[1-[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?
2-[1-[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 607.08 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 175434559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).