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

C21H18ClFN4O3 — CID 51972494

IUPACmethyl 2-[[(4R)-4-(3-chloro-4-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccc(F)c(Cl)c1
InChIInChI=1S/C21H18ClFN4O3/c1-30-20(28)13-4-2-3-5-16(13)26-21(29)27-9-8-17-18(25-11-24-17)19(27)12-6-7-15(23)14(22)10-12/h2-7,10-11,19H,8-9H2,1H3,(H,24,25)(H,26,29)/t19-/m1/s1
InChIKeyZYJNMSVFFSCADL-LJQANCHMSA-N
MW428.85 g/mol
LogP4.17
Rot. Bonds3

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

methyl 2-[[(4R)-4-(3-chloro-4-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate (PubChem CID 51972494) has the molecular formula C21H18ClFN4O3 and a molecular weight of 428.85 g/mol. Its IUPAC name is methyl 2-[[(4R)-4-(3-chloro-4-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(4R)-4-(3-chloro-4-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
PubChem CID51972494
Molecular FormulaC21H18ClFN4O3
Molecular Weight428.85 g/mol
Exact Mass428.11
IUPAC Namemethyl 2-[[(4R)-4-(3-chloro-4-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccc(F)c(Cl)c1
InChIInChI=1S/C21H18ClFN4O3/c1-30-20(28)13-4-2-3-5-16(13)26-21(29)27-9-8-17-18(25-11-24-17)19(27)12-6-7-15(23)14(22)10-12/h2-7,10-11,19H,8-9H2,1H3,(H,24,25)(H,26,29)/t19-/m1/s1
InChIKeyZYJNMSVFFSCADL-LJQANCHMSA-N
XLogP4.17
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.85
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4R)-4-(3-chloro-4-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[(4R)-4-(3-chloro-4-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate (CID 51972494) is methyl 2-[[(4R)-4-(3-chloro-4-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(4R)-4-(3-chloro-4-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(4R)-4-(3-chloro-4-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccc(F)c(Cl)c1.
What is the InChIKey of methyl 2-[[(4R)-4-(3-chloro-4-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate?
The InChIKey is ZYJNMSVFFSCADL-LJQANCHMSA-N. The full InChI is InChI=1S/C21H18ClFN4O3/c1-30-20(28)13-4-2-3-5-16(13)26-21(29)27-9-8-17-18(25-11-24-17)19(27)12-6-7-15(23)14(22)10-12/h2-7,10-11,19H,8-9H2,1H3,(H,24,25)(H,26,29)/t19-/m1/s1.
What are the key properties of methyl 2-[[(4R)-4-(3-chloro-4-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate?
methyl 2-[[(4R)-4-(3-chloro-4-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate has a molecular weight of 428.85 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4R)-4-(3-chloro-4-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 51972494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).