1-[2-[[4-[(3S)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-5-yl]ethanone

C32H32ClFN4O4 — CID 170279522

IUPAC1-[2-[[4-[(3S)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-5-yl]ethanone
SMILESCC(=O)c1ccc2nc(CN3CCC(c4cccc5c4O[C@@H](c4ccc(Cl)cc4F)CO5)CC3)n(C[C@@H]3CCO3)c2n1
InChIInChI=1S/C32H32ClFN4O4/c1-19(39)26-7-8-27-32(36-26)38(16-22-11-14-40-22)30(35-27)17-37-12-9-20(10-13-37)23-3-2-4-28-31(23)42-29(18-41-28)24-6-5-21(33)15-25(24)34/h2-8,15,20,22,29H,9-14,16-18H2,1H3/t22-,29+/m0/s1
InChIKeyXUZKZTQYPXLCBB-PZGXJGMVSA-N
MW591.08 g/mol
LogP6.11
Rot. Bonds7

About 1-[2-[[4-[(3S)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-5-yl]ethanone

1-[2-[[4-[(3S)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-5-yl]ethanone (PubChem CID 170279522) has the molecular formula C32H32ClFN4O4 and a molecular weight of 591.08 g/mol. Its IUPAC name is 1-[2-[[4-[(3S)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[[4-[(3S)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-5-yl]ethanone
PubChem CID170279522
Molecular FormulaC32H32ClFN4O4
Molecular Weight591.08 g/mol
Exact Mass590.21
IUPAC Name1-[2-[[4-[(3S)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-5-yl]ethanone
SMILESCC(=O)c1ccc2nc(CN3CCC(c4cccc5c4O[C@@H](c4ccc(Cl)cc4F)CO5)CC3)n(C[C@@H]3CCO3)c2n1
InChIInChI=1S/C32H32ClFN4O4/c1-19(39)26-7-8-27-32(36-26)38(16-22-11-14-40-22)30(35-27)17-37-12-9-20(10-13-37)23-3-2-4-28-31(23)42-29(18-41-28)24-6-5-21(33)15-25(24)34/h2-8,15,20,22,29H,9-14,16-18H2,1H3/t22-,29+/m0/s1
InChIKeyXUZKZTQYPXLCBB-PZGXJGMVSA-N
XLogP6.11
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.08
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[2-[[4-[(3S)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-5-yl]ethanone with MolForge

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Related Compounds

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
methyl 2-[[4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate
CID 166935297
methyl 2-[[4-[3-(2-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate
CID 170003388
1-[2-[[4-[(3S)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethenol
CID 170279514
2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
CID 166819628
2-[[4-[(3S)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methylpiperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 166935274
2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 167451386
3-[2-[[4-[(3S)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-ynoic acid
CID 175556932
2-[[4-[2-(4-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 166819812
3-(oxetan-2-ylmethyl)-2-[[4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 166819685
3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 166819638
methyl 2-[[4-[(3S)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methylpiperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 170003291

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[(3S)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-5-yl]ethanone?
The IUPAC name of 1-[2-[[4-[(3S)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-5-yl]ethanone (CID 170279522) is 1-[2-[[4-[(3S)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[2-[[4-[(3S)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[2-[[4-[(3S)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-5-yl]ethanone is CC(=O)c1ccc2nc(CN3CCC(c4cccc5c4O[C@@H](c4ccc(Cl)cc4F)CO5)CC3)n(C[C@@H]3CCO3)c2n1.
What is the InChIKey of 1-[2-[[4-[(3S)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-5-yl]ethanone?
The InChIKey is XUZKZTQYPXLCBB-PZGXJGMVSA-N. The full InChI is InChI=1S/C32H32ClFN4O4/c1-19(39)26-7-8-27-32(36-26)38(16-22-11-14-40-22)30(35-27)17-37-12-9-20(10-13-37)23-3-2-4-28-31(23)42-29(18-41-28)24-6-5-21(33)15-25(24)34/h2-8,15,20,22,29H,9-14,16-18H2,1H3/t22-,29+/m0/s1.
What are the key properties of 1-[2-[[4-[(3S)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-5-yl]ethanone?
1-[2-[[4-[(3S)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-5-yl]ethanone has a molecular weight of 591.08 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-[(3S)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-5-yl]ethanone is sourced from PubChem (CID 170279522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).