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

C21H17F3N4O3 — CID 42651432

IUPACmethyl 2-[[4-(2,3,4-trifluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCc2[nH]cnc2C1c1ccc(F)c(F)c1F
InChIInChI=1S/C21H17F3N4O3/c1-31-20(29)11-4-2-3-5-14(11)27-21(30)28-9-8-15-18(26-10-25-15)19(28)12-6-7-13(22)17(24)16(12)23/h2-7,10,19H,8-9H2,1H3,(H,25,26)(H,27,30)
InChIKeyKDYMEOQJWUJJFT-UHFFFAOYSA-N
MW430.39 g/mol
LogP3.79
Rot. Bonds3

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

methyl 2-[[4-(2,3,4-trifluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate (PubChem CID 42651432) has the molecular formula C21H17F3N4O3 and a molecular weight of 430.39 g/mol. Its IUPAC name is methyl 2-[[4-(2,3,4-trifluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(2,3,4-trifluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
PubChem CID42651432
Molecular FormulaC21H17F3N4O3
Molecular Weight430.39 g/mol
Exact Mass430.13
IUPAC Namemethyl 2-[[4-(2,3,4-trifluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCc2[nH]cnc2C1c1ccc(F)c(F)c1F
InChIInChI=1S/C21H17F3N4O3/c1-31-20(29)11-4-2-3-5-14(11)27-21(30)28-9-8-15-18(26-10-25-15)19(28)12-6-7-13(22)17(24)16(12)23/h2-7,10,19H,8-9H2,1H3,(H,25,26)(H,27,30)
InChIKeyKDYMEOQJWUJJFT-UHFFFAOYSA-N
XLogP3.79
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 53.79
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 2-[[(4S)-4-(2,4-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
CID 29140414
methyl 2-[[(4R)-4-(2,4-dichlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
CID 29129869
methyl 2-[[(4S)-4-(2,3-dichlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
CID 29132347
methyl 2-[[(4R)-4-(3-chloro-4-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
CID 51972494
methyl 3-[[4-(2,3,4-trifluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
CID 42650925
methyl 2-[[4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
CID 42648805
methyl 2-[[4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
CID 42648836
methyl 4-[[(4S)-4-(2,3-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
CID 29139330
methyl 2-[[(4R)-4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
CID 29147826
methyl 2-[[4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
CID 42648854
methyl 5-fluoro-2-[[(4S)-4-pyridin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
CID 51974157
2-[[(4R)-4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoic acid
CID 51971957

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(2,3,4-trifluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[4-(2,3,4-trifluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate (CID 42651432) is methyl 2-[[4-(2,3,4-trifluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-(2,3,4-trifluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-(2,3,4-trifluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)N1CCc2[nH]cnc2C1c1ccc(F)c(F)c1F.
What is the InChIKey of methyl 2-[[4-(2,3,4-trifluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate?
The InChIKey is KDYMEOQJWUJJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O3/c1-31-20(29)11-4-2-3-5-14(11)27-21(30)28-9-8-15-18(26-10-25-15)19(28)12-6-7-13(22)17(24)16(12)23/h2-7,10,19H,8-9H2,1H3,(H,25,26)(H,27,30).
What are the key properties of methyl 2-[[4-(2,3,4-trifluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate?
methyl 2-[[4-(2,3,4-trifluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate has a molecular weight of 430.39 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(2,3,4-trifluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 42651432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).