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

C20H23F3N4O3 — CID 29135537

IUPACmethyl (2S)-4-methyl-2-[[(4R)-4-(2,3,4-trifluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccc(F)c(F)c1F
InChIInChI=1S/C20H23F3N4O3/c1-10(2)8-14(19(28)30-3)26-20(29)27-7-6-13-17(25-9-24-13)18(27)11-4-5-12(21)16(23)15(11)22/h4-5,9-10,14,18H,6-8H2,1-3H3,(H,24,25)(H,26,29)/t14-,18+/m0/s1
InChIKeyPYFMREOTJIPHOB-KBXCAEBGSA-N
MW424.42 g/mol
LogP3.07
Rot. Bonds5

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

methyl (2S)-4-methyl-2-[[(4R)-4-(2,3,4-trifluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanoate (PubChem CID 29135537) has the molecular formula C20H23F3N4O3 and a molecular weight of 424.42 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[[(4R)-4-(2,3,4-trifluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[[(4R)-4-(2,3,4-trifluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanoate
PubChem CID29135537
Molecular FormulaC20H23F3N4O3
Molecular Weight424.42 g/mol
Exact Mass424.17
IUPAC Namemethyl (2S)-4-methyl-2-[[(4R)-4-(2,3,4-trifluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccc(F)c(F)c1F
InChIInChI=1S/C20H23F3N4O3/c1-10(2)8-14(19(28)30-3)26-20(29)27-7-6-13-17(25-9-24-13)18(27)11-4-5-12(21)16(23)15(11)22/h4-5,9-10,14,18H,6-8H2,1-3H3,(H,24,25)(H,26,29)/t14-,18+/m0/s1
InChIKeyPYFMREOTJIPHOB-KBXCAEBGSA-N
XLogP3.07
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

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
methyl (2S)-2-[[(4S)-4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylpentanoate
CID 29129939
methyl (2R,3S)-2-[[(4S)-4-(2,3-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate
CID 51819464
dimethyl (2S)-2-[[(4S)-4-(5-chloro-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate
CID 39034920
dimethyl (2R)-2-[[(4R)-4-(5-chloro-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate
CID 51808811
methyl (2R)-2-[[(4S)-4-(5-chloro-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate
CID 51824004
methyl (2R)-2-[[(4R)-4-(2,5-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate
CID 51819682
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,3S)-2-[[(4S)-4-(5-chloro-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate
CID 51808862
methyl 3-[[4-(2,3,4-trifluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
CID 42650925
dimethyl 2-[[4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate
CID 45370181

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[[(4R)-4-(2,3,4-trifluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanoate?
The IUPAC name of 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) is methyl (2S)-4-methyl-2-[[(4R)-4-(2,3,4-trifluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[[(4R)-4-(2,3,4-trifluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[[(4R)-4-(2,3,4-trifluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanoate is COC(=O)[C@H](CC(C)C)NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccc(F)c(F)c1F.
What is the InChIKey of methyl (2S)-4-methyl-2-[[(4R)-4-(2,3,4-trifluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanoate?
The InChIKey is PYFMREOTJIPHOB-KBXCAEBGSA-N. The full InChI is InChI=1S/C20H23F3N4O3/c1-10(2)8-14(19(28)30-3)26-20(29)27-7-6-13-17(25-9-24-13)18(27)11-4-5-12(21)16(23)15(11)22/h4-5,9-10,14,18H,6-8H2,1-3H3,(H,24,25)(H,26,29)/t14-,18+/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[[(4R)-4-(2,3,4-trifluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanoate?
methyl (2S)-4-methyl-2-[[(4R)-4-(2,3,4-trifluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanoate has a molecular weight of 424.42 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[[(4R)-4-(2,3,4-trifluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanoate is sourced from PubChem (CID 29135537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).