methyl (2S)-2-[[(4S)-4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate

C23H23FN4O3 — CID 29134831

IUPACmethyl (2S)-2-[[(4S)-4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2[nH]cnc2[C@@H]1c1cccc(F)c1
InChIInChI=1S/C23H23FN4O3/c1-31-22(29)19(12-15-6-3-2-4-7-15)27-23(30)28-11-10-18-20(26-14-25-18)21(28)16-8-5-9-17(24)13-16/h2-9,13-14,19,21H,10-12H2,1H3,(H,25,26)(H,27,30)/t19-,21-/m0/s1
InChIKeyTWLJBJAHDVIYFH-FPOVZHCZSA-N
MW422.46 g/mol
LogP2.99
Rot. Bonds5

About methyl (2S)-2-[[(4S)-4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(4S)-4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate (PubChem CID 29134831) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is methyl (2S)-2-[[(4S)-4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(4S)-4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate
PubChem CID29134831
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC Namemethyl (2S)-2-[[(4S)-4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2[nH]cnc2[C@@H]1c1cccc(F)c1
InChIInChI=1S/C23H23FN4O3/c1-31-22(29)19(12-15-6-3-2-4-7-15)27-23(30)28-11-10-18-20(26-14-25-18)21(28)16-8-5-9-17(24)13-16/h2-9,13-14,19,21H,10-12H2,1H3,(H,25,26)(H,27,30)/t19-,21-/m0/s1
InChIKeyTWLJBJAHDVIYFH-FPOVZHCZSA-N
XLogP2.99
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-[[(4S)-4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[[(4S)-4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylpentanoate
CID 29129939
dimethyl (2R)-2-[[(4S)-4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate
CID 51808916
dimethyl 2-[[4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate
CID 45370181
methyl (2S)-3-phenyl-2-[[(4R)-4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate
CID 39377768
methyl (2R)-2-[[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate
CID 51837584
methyl (2S)-2-[[(4R)-4-(2-fluoro-4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate
CID 29137151
methyl (2R)-2-[[(4S)-4-(2,5-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate
CID 51841919
dimethyl (2R)-2-[[(4S)-4-(3-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate
CID 51815800
(2S)-2-[[(4S)-4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoic acid
CID 51971623
methyl (2S)-2-[[(4S)-4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate
CID 29148201
methyl (2S)-2-[[(4R)-4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylbutanoate
CID 29147950
methyl (2R)-2-[[(4R)-4-(2,3-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylpentanoate
CID 51809003

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(4S)-4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(4S)-4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate (CID 29134831) is methyl (2S)-2-[[(4S)-4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(4S)-4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(4S)-4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2[nH]cnc2[C@@H]1c1cccc(F)c1.
What is the InChIKey of methyl (2S)-2-[[(4S)-4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is TWLJBJAHDVIYFH-FPOVZHCZSA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-31-22(29)19(12-15-6-3-2-4-7-15)27-23(30)28-11-10-18-20(26-14-25-18)21(28)16-8-5-9-17(24)13-16/h2-9,13-14,19,21H,10-12H2,1H3,(H,25,26)(H,27,30)/t19-,21-/m0/s1.
What are the key properties of methyl (2S)-2-[[(4S)-4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(4S)-4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 422.46 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(4S)-4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 29134831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).