benzyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;(2-chloro-2,2-difluoroethyl) 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;(3-chlorophenyl)methyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;(4-chlorophenyl)methyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;pyridin-2-ylmethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2,2,2-trichloroethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate

C91H113Cl6F2N19O12 — CID 160996836

About benzyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;(2-chloro-2,2-difluoroethyl) 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;(3-chlorophenyl)methyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;(4-chlorophenyl)methyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;pyridin-2-ylmethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2,2,2-trichloroethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate

benzyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;(2-chloro-2,2-difluoroethyl) 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;(3-chlorophenyl)methyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;(4-chlorophenyl)methyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;pyridin-2-ylmethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2,2,2-trichloroethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate (PubChem CID 160996836) has the molecular formula C91H113Cl6F2N19O12 and a molecular weight of 1915.74 g/mol. Its IUPAC name is benzyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;(2-chloro-2,2-difluoroethyl) 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;(3-chlorophenyl)methyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;(4-chlorophenyl)methyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;pyridin-2-ylmethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2,2,2-trichloroethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;(2-chloro-2,2-difluoroethyl) 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;(3-chlorophenyl)methyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;(4-chlorophenyl)methyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;pyridin-2-ylmethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2,2,2-trichloroethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
• PubChem CID: 160996836
• Molecular Formula: C91H113Cl6F2N19O12
• Molecular Weight: 1915.74 g/mol
• Exact Mass: 1911.69
• IUPAC Name: benzyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;(2-chloro-2,2-difluoroethyl) 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;(3-chlorophenyl)methyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;(4-chlorophenyl)methyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;pyridin-2-ylmethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2,2,2-trichloroethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
• SMILES: CC(C)C1c2nc[nH]c2CCN1C(=O)OCC(Cl)(Cl)Cl.CC(C)C1c2nc[nH]c2CCN1C(=O)OCC(F)(F)Cl.CC(C)C1c2nc[nH]c2CCN1C(=O)OCc1ccc(Cl)cc1.CC(C)C1c2nc[nH]c2CCN1C(=O)OCc1cccc(Cl)c1.CC(C)C1c2nc[nH]c2CCN1C(=O)OCc1ccccc1.CC(C)C1c2nc[nH]c2CCN1C(=O)OCc1ccccn1
• InChI: InChI=1S/2C17H20ClN3O2.C17H21N3O2.C16H20N4O2.C12H16Cl3N3O2.C12H16ClF2N3O2/c1-11(2)16-15-14(19-10-20-15)7-8-21(16)17(22)23-9-12-3-5-13(18)6-4-12;1-11(2)16-15-14(19-10-20-15)6-7-21(16)17(22)23-9-12-4-3-5-13(18)8-12;1-12(2)16-15-14(18-11-19-15)8-9-20(16)17(21)22-10-13-6-4-3-5-7-13;1-11(2)15-14-13(18-10-19-14)6-8-20(15)16(21)22-9-12-5-3-4-7-17-12;2*1-7(2)10-9-8(16-6-17-9)3-4-18(10)11(19)20-5-12(13,14)15/h3-6,10-11,16H,7-9H2,1-2H3,(H,19,20);3-5,8,10-11,16H,6-7,9H2,1-2H3,(H,19,20);3-7,11-12,16H,8-10H2,1-2H3,(H,18,19);3-5,7,10-11,15H,6,8-9H2,1-2H3,(H,18,19);2*6-7,10H,3-5H2,1-2H3,(H,16,17)
• InChIKey: TVJAGUGNKXISEA-UHFFFAOYSA-N
• XLogP: 20.31
• TPSA: 362.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1915.74
LogP ≤ 5	20.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;(2-chloro-2,2-difluoroethyl) 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;(3-chlorophenyl)methyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;(4-chlorophenyl)methyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;pyridin-2-ylmethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2,2,2-trichloroethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate?

The IUPAC name of benzyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;(2-chloro-2,2-difluoroethyl) 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;(3-chlorophenyl)methyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;(4-chlorophenyl)methyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;pyridin-2-ylmethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2,2,2-trichloroethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate (CID 160996836) is benzyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;(2-chloro-2,2-difluoroethyl) 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;(3-chlorophenyl)methyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;(4-chlorophenyl)methyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;pyridin-2-ylmethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2,2,2-trichloroethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate.

What is the SMILES notation for benzyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;(2-chloro-2,2-difluoroethyl) 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;(3-chlorophenyl)methyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;(4-chlorophenyl)methyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;pyridin-2-ylmethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2,2,2-trichloroethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate?

The canonical SMILES for benzyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;(2-chloro-2,2-difluoroethyl) 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;(3-chlorophenyl)methyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;(4-chlorophenyl)methyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;pyridin-2-ylmethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2,2,2-trichloroethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate is CC(C)C1c2nc[nH]c2CCN1C(=O)OCC(Cl)(Cl)Cl.CC(C)C1c2nc[nH]c2CCN1C(=O)OCC(F)(F)Cl.CC(C)C1c2nc[nH]c2CCN1C(=O)OCc1ccc(Cl)cc1.CC(C)C1c2nc[nH]c2CCN1C(=O)OCc1cccc(Cl)c1.CC(C)C1c2nc[nH]c2CCN1C(=O)OCc1ccccc1.CC(C)C1c2nc[nH]c2CCN1C(=O)OCc1ccccn1.

What is the InChIKey of benzyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;(2-chloro-2,2-difluoroethyl) 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;(3-chlorophenyl)methyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;(4-chlorophenyl)methyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;pyridin-2-ylmethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2,2,2-trichloroethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate?

The InChIKey is TVJAGUGNKXISEA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H20ClN3O2.C17H21N3O2.C16H20N4O2.C12H16Cl3N3O2.C12H16ClF2N3O2/c1-11(2)16-15-14(19-10-20-15)7-8-21(16)17(22)23-9-12-3-5-13(18)6-4-12;1-11(2)16-15-14(19-10-20-15)6-7-21(16)17(22)23-9-12-4-3-5-13(18)8-12;1-12(2)16-15-14(18-11-19-15)8-9-20(16)17(21)22-10-13-6-4-3-5-7-13;1-11(2)15-14-13(18-10-19-14)6-8-20(15)16(21)22-9-12-5-3-4-7-17-12;2*1-7(2)10-9-8(16-6-17-9)3-4-18(10)11(19)20-5-12(13,14)15/h3-6,10-11,16H,7-9H2,1-2H3,(H,19,20);3-5,8,10-11,16H,6-7,9H2,1-2H3,(H,19,20);3-7,11-12,16H,8-10H2,1-2H3,(H,18,19);3-5,7,10-11,15H,6,8-9H2,1-2H3,(H,18,19);2*6-7,10H,3-5H2,1-2H3,(H,16,17).

What are the key properties of benzyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;(2-chloro-2,2-difluoroethyl) 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;(3-chlorophenyl)methyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;(4-chlorophenyl)methyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;pyridin-2-ylmethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2,2,2-trichloroethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate?

benzyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;(2-chloro-2,2-difluoroethyl) 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;(3-chlorophenyl)methyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;(4-chlorophenyl)methyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;pyridin-2-ylmethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2,2,2-trichloroethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate has a molecular weight of 1915.74 g/mol, XLogP of 20.31, 17 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;(2-chloro-2,2-difluoroethyl) 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;(3-chlorophenyl)methyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;(4-chlorophenyl)methyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;pyridin-2-ylmethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2,2,2-trichloroethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 160996836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).