methyl 4-[[(4S)-4-(3-chloro-4-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanoate

C18H20ClFN4O3 — CID 51971394

IUPACmethyl 4-[[(4S)-4-(3-chloro-4-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H20ClFN4O3/c1-27-15(25)3-2-7-21-18(26)24-8-6-14-16(23-10-22-14)17(24)11-4-5-13(20)12(19)9-11/h4-5,9-10,17H,2-3,6-8H2,1H3,(H,21,26)(H,22,23)/t17-/m0/s1
InChIKeyCGCUVIYLQJPEHH-KRWDZBQOSA-N
MW394.83 g/mol
LogP2.81
Rot. Bonds5

About methyl 4-[[(4S)-4-(3-chloro-4-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanoate

methyl 4-[[(4S)-4-(3-chloro-4-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanoate (PubChem CID 51971394) has the molecular formula C18H20ClFN4O3 and a molecular weight of 394.83 g/mol. Its IUPAC name is methyl 4-[[(4S)-4-(3-chloro-4-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[(4S)-4-(3-chloro-4-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanoate
PubChem CID51971394
Molecular FormulaC18H20ClFN4O3
Molecular Weight394.83 g/mol
Exact Mass394.12
IUPAC Namemethyl 4-[[(4S)-4-(3-chloro-4-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H20ClFN4O3/c1-27-15(25)3-2-7-21-18(26)24-8-6-14-16(23-10-22-14)17(24)11-4-5-13(20)12(19)9-11/h4-5,9-10,17H,2-3,6-8H2,1H3,(H,21,26)(H,22,23)/t17-/m0/s1
InChIKeyCGCUVIYLQJPEHH-KRWDZBQOSA-N
XLogP2.81
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.83
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanoate
CID 42649054
methyl 4-[[(4R)-4-(2,3-dichlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanoate
CID 39034739
methyl 2-[[(4R)-4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]acetate
CID 29132507
methyl 3-[[4-(3,5-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate
CID 42648981
methyl 2-[[(4R)-4-(3-chloro-4-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
CID 51972494
dimethyl (2S)-2-[[4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate
CID 42651678
dimethyl (2S)-2-[[(4S)-4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate
CID 29132871
dimethyl (2R)-2-[[(4S)-4-(3-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate
CID 51815800
dimethyl (2R)-2-[[(4R)-4-(5-chloro-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate
CID 51808811
dimethyl 2-[[4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate
CID 45370181
dimethyl 2-[[4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate
CID 45371141
methyl 2-[[(4R)-4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]acetate
CID 29147283

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(4S)-4-(3-chloro-4-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanoate?
The IUPAC name of methyl 4-[[(4S)-4-(3-chloro-4-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanoate (CID 51971394) is methyl 4-[[(4S)-4-(3-chloro-4-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[(4S)-4-(3-chloro-4-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanoate?
The canonical SMILES for methyl 4-[[(4S)-4-(3-chloro-4-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanoate is COC(=O)CCCNC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccc(F)c(Cl)c1.
What is the InChIKey of methyl 4-[[(4S)-4-(3-chloro-4-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanoate?
The InChIKey is CGCUVIYLQJPEHH-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H20ClFN4O3/c1-27-15(25)3-2-7-21-18(26)24-8-6-14-16(23-10-22-14)17(24)11-4-5-13(20)12(19)9-11/h4-5,9-10,17H,2-3,6-8H2,1H3,(H,21,26)(H,22,23)/t17-/m0/s1.
What are the key properties of methyl 4-[[(4S)-4-(3-chloro-4-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanoate?
methyl 4-[[(4S)-4-(3-chloro-4-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanoate has a molecular weight of 394.83 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(4S)-4-(3-chloro-4-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanoate is sourced from PubChem (CID 51971394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).