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

C31H31ClFN5O4 — CID 167388913

IUPACmethyl 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
SMILESCOC(=O)c1ccc2nc(CC3CCN(C(=O)c4cccc(Cc5ccc(Cl)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2n1
InChIInChI=1S/C31H31ClFN5O4/c1-41-31(40)27-8-7-25-29(36-27)38(18-23-11-14-42-23)28(35-25)15-19-9-12-37(13-10-19)30(39)26-4-2-3-22(34-26)16-20-5-6-21(32)17-24(20)33/h2-8,17,19,23H,9-16,18H2,1H3/t23-/m0/s1
InChIKeyPFCRFZJTJJRXFG-QHCPKHFHSA-N
MW592.07 g/mol
LogP4.88
Rot. Bonds8

About 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

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 (PubChem CID 167388913) has the molecular formula C31H31ClFN5O4 and a molecular weight of 592.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID167388913
Molecular FormulaC31H31ClFN5O4
Molecular Weight592.07 g/mol
Exact Mass591.20
IUPAC Namemethyl 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
SMILESCOC(=O)c1ccc2nc(CC3CCN(C(=O)c4cccc(Cc5ccc(Cl)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2n1
InChIInChI=1S/C31H31ClFN5O4/c1-41-31(40)27-8-7-25-29(36-27)38(18-23-11-14-42-23)28(35-25)15-19-9-12-37(13-10-19)30(39)26-4-2-3-22(34-26)16-20-5-6-21(32)17-24(20)33/h2-8,17,19,23H,9-16,18H2,1H3/t23-/m0/s1
InChIKeyPFCRFZJTJJRXFG-QHCPKHFHSA-N
XLogP4.88
TPSA99.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.07
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[(2S)-4-[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazole-2-carbonyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate
CID 167388700
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-[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
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-(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
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
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-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 166715718
2-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridinyl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 166715682
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
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
tert-butyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate
CID 155190558

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc2nc(CC3CCN(C(=O)c4cccc(Cc5ccc(Cl)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2n1.
What is the InChIKey of 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?
The InChIKey is PFCRFZJTJJRXFG-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H31ClFN5O4/c1-41-31(40)27-8-7-25-29(36-27)38(18-23-11-14-42-23)28(35-25)15-19-9-12-37(13-10-19)30(39)26-4-2-3-22(34-26)16-20-5-6-21(32)17-24(20)33/h2-8,17,19,23H,9-16,18H2,1H3/t23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 592.07 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167388913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).