methyl (4S,6R)-4-(3-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate

C14H13ClFN3O2 — CID 129395606

IUPACmethyl (4S,6R)-4-(3-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)[C@H]1Cc2[nH]cnc2[C@H](c2cccc(Cl)c2F)N1
InChIInChI=1S/C14H13ClFN3O2/c1-21-14(20)10-5-9-13(18-6-17-9)12(19-10)7-3-2-4-8(15)11(7)16/h2-4,6,10,12,19H,5H2,1H3,(H,17,18)/t10-,12+/m1/s1
InChIKeyHLOPSGPRMGMMRU-PWSUYJOCSA-N
MW309.73 g/mol
LogP1.98
Rot. Bonds2

About methyl (4S,6R)-4-(3-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate

methyl (4S,6R)-4-(3-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate (PubChem CID 129395606) has the molecular formula C14H13ClFN3O2 and a molecular weight of 309.73 g/mol. Its IUPAC name is methyl (4S,6R)-4-(3-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl (4S,6R)-4-(3-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate
PubChem CID129395606
Molecular FormulaC14H13ClFN3O2
Molecular Weight309.73 g/mol
Exact Mass309.07
IUPAC Namemethyl (4S,6R)-4-(3-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)[C@H]1Cc2[nH]cnc2[C@H](c2cccc(Cl)c2F)N1
InChIInChI=1S/C14H13ClFN3O2/c1-21-14(20)10-5-9-13(18-6-17-9)12(19-10)7-3-2-4-8(15)11(7)16/h2-4,6,10,12,19H,5H2,1H3,(H,17,18)/t10-,12+/m1/s1
InChIKeyHLOPSGPRMGMMRU-PWSUYJOCSA-N
XLogP1.98
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.73
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (4S,6R)-4-(3-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (4S,6R)-4-(3-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate?
The IUPAC name of methyl (4S,6R)-4-(3-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate (CID 129395606) is methyl (4S,6R)-4-(3-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate.
What is the SMILES notation for methyl (4S,6R)-4-(3-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate?
The canonical SMILES for methyl (4S,6R)-4-(3-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate is COC(=O)[C@H]1Cc2[nH]cnc2[C@H](c2cccc(Cl)c2F)N1.
What is the InChIKey of methyl (4S,6R)-4-(3-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate?
The InChIKey is HLOPSGPRMGMMRU-PWSUYJOCSA-N. The full InChI is InChI=1S/C14H13ClFN3O2/c1-21-14(20)10-5-9-13(18-6-17-9)12(19-10)7-3-2-4-8(15)11(7)16/h2-4,6,10,12,19H,5H2,1H3,(H,17,18)/t10-,12+/m1/s1.
What are the key properties of methyl (4S,6R)-4-(3-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate?
methyl (4S,6R)-4-(3-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate has a molecular weight of 309.73 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,6R)-4-(3-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 129395606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).