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

C24H25FN4O4 — CID 29137151

IUPACmethyl (2S)-2-[[(4R)-4-(2-fluoro-4-methoxyphenyl)-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]1c1ccc(OC)cc1F
InChIInChI=1S/C24H25FN4O4/c1-32-16-8-9-17(18(25)13-16)22-21-19(26-14-27-21)10-11-29(22)24(31)28-20(23(30)33-2)12-15-6-4-3-5-7-15/h3-9,13-14,20,22H,10-12H2,1-2H3,(H,26,27)(H,28,31)/t20-,22+/m0/s1
InChIKeyLNLKPRUHERMQFO-RBBKRZOGSA-N
MW452.49 g/mol
LogP3.00
Rot. Bonds6

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

methyl (2S)-2-[[(4R)-4-(2-fluoro-4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate (PubChem CID 29137151) has the molecular formula C24H25FN4O4 and a molecular weight of 452.49 g/mol. Its IUPAC name is methyl (2S)-2-[[(4R)-4-(2-fluoro-4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(4R)-4-(2-fluoro-4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate
PubChem CID29137151
Molecular FormulaC24H25FN4O4
Molecular Weight452.49 g/mol
Exact Mass452.19
IUPAC Namemethyl (2S)-2-[[(4R)-4-(2-fluoro-4-methoxyphenyl)-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]1c1ccc(OC)cc1F
InChIInChI=1S/C24H25FN4O4/c1-32-16-8-9-17(18(25)13-16)22-21-19(26-14-27-21)10-11-29(22)24(31)28-20(23(30)33-2)12-15-6-4-3-5-7-15/h3-9,13-14,20,22H,10-12H2,1-2H3,(H,26,27)(H,28,31)/t20-,22+/m0/s1
InChIKeyLNLKPRUHERMQFO-RBBKRZOGSA-N
XLogP3.00
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl (2R)-2-[[(4S)-4-(2,5-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate
CID 51841919
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-[[(4S)-4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate
CID 29134831
methyl (2S)-2-[[4-(2-fluoro-4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylbutanoate
CID 42652902
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-(2,3-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylpentanoate
CID 51809001
methyl (2R)-2-[[(4R)-4-(2,3-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylpentanoate
CID 51809003
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 (2S)-2-[[4-(2-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate
CID 42650838
methyl (2S)-4-methyl-2-[[(4R)-4-(2,3,4-trifluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanoate
CID 29135537
dimethyl (2S)-2-[[(4S)-4-(2-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate
CID 29127861
dimethyl (2S)-2-[[(4S)-4-(2,3,4-trifluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate
CID 39038841

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(4R)-4-(2-fluoro-4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of 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) is methyl (2S)-2-[[(4R)-4-(2-fluoro-4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(4R)-4-(2-fluoro-4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(4R)-4-(2-fluoro-4-methoxyphenyl)-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]1c1ccc(OC)cc1F.
What is the InChIKey of methyl (2S)-2-[[(4R)-4-(2-fluoro-4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is LNLKPRUHERMQFO-RBBKRZOGSA-N. The full InChI is InChI=1S/C24H25FN4O4/c1-32-16-8-9-17(18(25)13-16)22-21-19(26-14-27-21)10-11-29(22)24(31)28-20(23(30)33-2)12-15-6-4-3-5-7-15/h3-9,13-14,20,22H,10-12H2,1-2H3,(H,26,27)(H,28,31)/t20-,22+/m0/s1.
What are the key properties of methyl (2S)-2-[[(4R)-4-(2-fluoro-4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(4R)-4-(2-fluoro-4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 452.49 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(4R)-4-(2-fluoro-4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 29137151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).