methyl 2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate

C32H33ClFN5O4 — CID 176637717

IUPACmethyl 2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CN3CCN(c4cccc5c4OCC(c4ccc(Cl)cc4F)C5)CC3)n(C[C@@H]3CCO3)c2n1
InChIInChI=1S/C32H33ClFN5O4/c1-41-32(40)27-8-7-26-31(36-27)39(17-23-9-14-42-23)29(35-26)18-37-10-12-38(13-11-37)28-4-2-3-20-15-21(19-43-30(20)28)24-6-5-22(33)16-25(24)34/h2-8,16,21,23H,9-15,17-19H2,1H3/t21?,23-/m0/s1
InChIKeyLKLAYKFCSGCABG-YANBTOMASA-N
MW606.10 g/mol
LogP4.84
Rot. Bonds7

About methyl 2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate

methyl 2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate (PubChem CID 176637717) has the molecular formula C32H33ClFN5O4 and a molecular weight of 606.10 g/mol. Its IUPAC name is methyl 2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate
PubChem CID176637717
Molecular FormulaC32H33ClFN5O4
Molecular Weight606.10 g/mol
Exact Mass605.22
IUPAC Namemethyl 2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CN3CCN(c4cccc5c4OCC(c4ccc(Cl)cc4F)C5)CC3)n(C[C@@H]3CCO3)c2n1
InChIInChI=1S/C32H33ClFN5O4/c1-41-32(40)27-8-7-26-31(36-27)39(17-23-9-14-42-23)29(35-26)18-37-10-12-38(13-11-37)28-4-2-3-20-15-21(19-43-30(20)28)24-6-5-22(33)16-25(24)34/h2-8,16,21,23H,9-15,17-19H2,1H3/t21?,23-/m0/s1
InChIKeyLKLAYKFCSGCABG-YANBTOMASA-N
XLogP4.84
TPSA81.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.10
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate with MolForge

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Related Compounds

2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
CID 166819810
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-[(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
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
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
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
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-[(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
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
methyl 2-[[4-[6-[(6-fluoro-1-benzofuran-5-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate
CID 162352374
methyl 2-[[1-[6-[(4-chloro-2-fluorophenyl)methyl]pyridine-2-carbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate
CID 167388913
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate?
The IUPAC name of methyl 2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate (CID 176637717) is methyl 2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate is COC(=O)c1ccc2nc(CN3CCN(c4cccc5c4OCC(c4ccc(Cl)cc4F)C5)CC3)n(C[C@@H]3CCO3)c2n1.
What is the InChIKey of methyl 2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate?
The InChIKey is LKLAYKFCSGCABG-YANBTOMASA-N. The full InChI is InChI=1S/C32H33ClFN5O4/c1-41-32(40)27-8-7-26-31(36-27)39(17-23-9-14-42-23)29(35-26)18-37-10-12-38(13-11-37)28-4-2-3-20-15-21(19-43-30(20)28)24-6-5-22(33)16-25(24)34/h2-8,16,21,23H,9-15,17-19H2,1H3/t21?,23-/m0/s1.
What are the key properties of methyl 2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate?
methyl 2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate has a molecular weight of 606.10 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate is sourced from PubChem (CID 176637717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).