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

C29H27ClFN5O4 — CID 166715718

IUPAC2-[[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
SMILESO=C(O)c1ccc2nc(CC3CC=C(c4nccnc4OCc4ccc(Cl)cc4F)CC3)n(C[C@@H]3CCO3)c2n1
InChIInChI=1S/C29H27ClFN5O4/c30-20-6-5-19(22(31)14-20)16-40-28-26(32-10-11-33-28)18-3-1-17(2-4-18)13-25-34-23-7-8-24(29(37)38)35-27(23)36(25)15-21-9-12-39-21/h3,5-8,10-11,14,17,21H,1-2,4,9,12-13,15-16H2,(H,37,38)/t17?,21-/m0/s1
InChIKeyNPFNKFMBQBQUDR-LFABVHOISA-N
MW564.02 g/mol
LogP5.51
Rot. Bonds9

About 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

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 (PubChem CID 166715718) has the molecular formula C29H27ClFN5O4 and a molecular weight of 564.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID166715718
Molecular FormulaC29H27ClFN5O4
Molecular Weight564.02 g/mol
Exact Mass563.17
IUPAC Name2-[[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
SMILESO=C(O)c1ccc2nc(CC3CC=C(c4nccnc4OCc4ccc(Cl)cc4F)CC3)n(C[C@@H]3CCO3)c2n1
InChIInChI=1S/C29H27ClFN5O4/c30-20-6-5-19(22(31)14-20)16-40-28-26(32-10-11-33-28)18-3-1-17(2-4-18)13-25-34-23-7-8-24(29(37)38)35-27(23)36(25)15-21-9-12-39-21/h3,5-8,10-11,14,17,21H,1-2,4,9,12-13,15-16H2,(H,37,38)/t17?,21-/m0/s1
InChIKeyNPFNKFMBQBQUDR-LFABVHOISA-N
XLogP5.51
TPSA112.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.02
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
2-[[4-[6-[(4-chloro-1-benzofuran-7-yl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 177129236
methyl 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-cyano-2-methylpropyl)imidazo[4,5-b]pyridine-5-carboxylate
CID 167435520
2-[[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-5-fluoropyrimidin-2-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 155190460
2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-[1,3]oxazolo[4,5-b]pyridin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 167388909
2-[[4-[4-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-methoxyethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
CID 169178197
2-[[4-[4-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-cyano-2-methylpropyl)imidazo[4,5-b]pyridine-5-carboxylic acid
CID 166715560
2-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]pyrazol-1-yl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 166715684
2-[[(8S)-2-[(2,4-dichlorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 171743310
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
2-[[7-[(4-chloro-2-fluorophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175482117

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)c1ccc2nc(CC3CC=C(c4nccnc4OCc4ccc(Cl)cc4F)CC3)n(C[C@@H]3CCO3)c2n1.
What is the InChIKey of 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?
The InChIKey is NPFNKFMBQBQUDR-LFABVHOISA-N. The full InChI is InChI=1S/C29H27ClFN5O4/c30-20-6-5-19(22(31)14-20)16-40-28-26(32-10-11-33-28)18-3-1-17(2-4-18)13-25-34-23-7-8-24(29(37)38)35-27(23)36(25)15-21-9-12-39-21/h3,5-8,10-11,14,17,21H,1-2,4,9,12-13,15-16H2,(H,37,38)/t17?,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 564.02 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166715718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).