methyl (6R)-3-[(4-chlorophenyl)methyl]-5-(4-fluorobenzoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate

C22H19ClFN3O3 — CID 162821329

IUPACmethyl (6R)-3-[(4-chlorophenyl)methyl]-5-(4-fluorobenzoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)[C@H]1Cc2ncn(Cc3ccc(Cl)cc3)c2CN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C22H19ClFN3O3/c1-30-22(29)19-10-18-20(12-27(19)21(28)15-4-8-17(24)9-5-15)26(13-25-18)11-14-2-6-16(23)7-3-14/h2-9,13,19H,10-12H2,1H3/t19-/m1/s1
InChIKeyYROUUYVUTUPKBO-LJQANCHMSA-N
MW427.86 g/mol
LogP3.46
Rot. Bonds4

About methyl (6R)-3-[(4-chlorophenyl)methyl]-5-(4-fluorobenzoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate

methyl (6R)-3-[(4-chlorophenyl)methyl]-5-(4-fluorobenzoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate (PubChem CID 162821329) has the molecular formula C22H19ClFN3O3 and a molecular weight of 427.86 g/mol. Its IUPAC name is methyl (6R)-3-[(4-chlorophenyl)methyl]-5-(4-fluorobenzoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-3-[(4-chlorophenyl)methyl]-5-(4-fluorobenzoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
PubChem CID162821329
Molecular FormulaC22H19ClFN3O3
Molecular Weight427.86 g/mol
Exact Mass427.11
IUPAC Namemethyl (6R)-3-[(4-chlorophenyl)methyl]-5-(4-fluorobenzoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)[C@H]1Cc2ncn(Cc3ccc(Cl)cc3)c2CN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C22H19ClFN3O3/c1-30-22(29)19-10-18-20(12-27(19)21(28)15-4-8-17(24)9-5-15)26(13-25-18)11-14-2-6-16(23)7-3-14/h2-9,13,19H,10-12H2,1H3/t19-/m1/s1
InChIKeyYROUUYVUTUPKBO-LJQANCHMSA-N
XLogP3.46
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.86
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (6R)-3-[(4-chlorophenyl)methyl]-5-(4-fluorobenzoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
The IUPAC name of methyl (6R)-3-[(4-chlorophenyl)methyl]-5-(4-fluorobenzoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate (CID 162821329) is methyl (6R)-3-[(4-chlorophenyl)methyl]-5-(4-fluorobenzoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate.
What is the SMILES notation for methyl (6R)-3-[(4-chlorophenyl)methyl]-5-(4-fluorobenzoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
The canonical SMILES for methyl (6R)-3-[(4-chlorophenyl)methyl]-5-(4-fluorobenzoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate is COC(=O)[C@H]1Cc2ncn(Cc3ccc(Cl)cc3)c2CN1C(=O)c1ccc(F)cc1.
What is the InChIKey of methyl (6R)-3-[(4-chlorophenyl)methyl]-5-(4-fluorobenzoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
The InChIKey is YROUUYVUTUPKBO-LJQANCHMSA-N. The full InChI is InChI=1S/C22H19ClFN3O3/c1-30-22(29)19-10-18-20(12-27(19)21(28)15-4-8-17(24)9-5-15)26(13-25-18)11-14-2-6-16(23)7-3-14/h2-9,13,19H,10-12H2,1H3/t19-/m1/s1.
What are the key properties of methyl (6R)-3-[(4-chlorophenyl)methyl]-5-(4-fluorobenzoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
methyl (6R)-3-[(4-chlorophenyl)methyl]-5-(4-fluorobenzoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate has a molecular weight of 427.86 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-3-[(4-chlorophenyl)methyl]-5-(4-fluorobenzoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 162821329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).