3-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-imidazo[4,5-c]pyridine-6-carboxylic acid;methyl 3-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-imidazo[4,5-c]pyridine-6-carboxylate

C49H56Cl2F2N10O10 — CID 157053188

About 3-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-imidazo[4,5-c]pyridine-6-carboxylic acid;methyl 3-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-imidazo[4,5-c]pyridine-6-carboxylate

3-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-imidazo[4,5-c]pyridine-6-carboxylic acid;methyl 3-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-imidazo[4,5-c]pyridine-6-carboxylate (PubChem CID 157053188) has the molecular formula C49H56Cl2F2N10O10 and a molecular weight of 1053.95 g/mol. Its IUPAC name is 3-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-imidazo[4,5-c]pyridine-6-carboxylic acid;methyl 3-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-imidazo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: 3-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-imidazo[4,5-c]pyridine-6-carboxylic acid;methyl 3-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-imidazo[4,5-c]pyridine-6-carboxylate
• PubChem CID: 157053188
• Molecular Formula: C49H56Cl2F2N10O10
• Molecular Weight: 1053.95 g/mol
• Exact Mass: 1052.35
• IUPAC Name: 3-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-imidazo[4,5-c]pyridine-6-carboxylic acid;methyl 3-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-imidazo[4,5-c]pyridine-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1CCCN(c2nc3cc(C(=O)O)[nH]c(=O)c3n2Cc2cc(F)ccc2Cl)C1.COC(=O)c1cc2nc(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)n(Cc3cc(F)ccc3Cl)c2c(=O)[nH]1
• InChI: InChI=1S/C25H29ClFN5O5.C24H27ClFN5O5/c1-25(2,3)37-24(35)28-16-6-5-9-31(13-16)23-30-18-11-19(22(34)36-4)29-21(33)20(18)32(23)12-14-10-15(27)7-8-17(14)26;1-24(2,3)36-23(35)27-15-5-4-8-30(12-15)22-29-17-10-18(21(33)34)28-20(32)19(17)31(22)11-13-9-14(26)6-7-16(13)25/h7-8,10-11,16H,5-6,9,12-13H2,1-4H3,(H,28,35)(H,29,33);6-7,9-10,15H,4-5,8,11-12H2,1-3H3,(H,27,35)(H,28,32)(H,33,34)/t16-;15-/m11/s1
• InChIKey: AALHIQJREQJMNL-YJNKZXLUSA-N
• XLogP: 7.60
• TPSA: 248.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.95
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-imidazo[4,5-c]pyridine-6-carboxylic acid;methyl 3-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-imidazo[4,5-c]pyridine-6-carboxylate?

The IUPAC name of 3-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-imidazo[4,5-c]pyridine-6-carboxylic acid;methyl 3-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-imidazo[4,5-c]pyridine-6-carboxylate (CID 157053188) is 3-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-imidazo[4,5-c]pyridine-6-carboxylic acid;methyl 3-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-imidazo[4,5-c]pyridine-6-carboxylate.

What is the SMILES notation for 3-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-imidazo[4,5-c]pyridine-6-carboxylic acid;methyl 3-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-imidazo[4,5-c]pyridine-6-carboxylate?

The canonical SMILES for 3-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-imidazo[4,5-c]pyridine-6-carboxylic acid;methyl 3-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-imidazo[4,5-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)N[C@@H]1CCCN(c2nc3cc(C(=O)O)[nH]c(=O)c3n2Cc2cc(F)ccc2Cl)C1.COC(=O)c1cc2nc(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)n(Cc3cc(F)ccc3Cl)c2c(=O)[nH]1.

What is the InChIKey of 3-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-imidazo[4,5-c]pyridine-6-carboxylic acid;methyl 3-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-imidazo[4,5-c]pyridine-6-carboxylate?

The InChIKey is AALHIQJREQJMNL-YJNKZXLUSA-N. The full InChI is InChI=1S/C25H29ClFN5O5.C24H27ClFN5O5/c1-25(2,3)37-24(35)28-16-6-5-9-31(13-16)23-30-18-11-19(22(34)36-4)29-21(33)20(18)32(23)12-14-10-15(27)7-8-17(14)26;1-24(2,3)36-23(35)27-15-5-4-8-30(12-15)22-29-17-10-18(21(33)34)28-20(32)19(17)31(22)11-13-9-14(26)6-7-16(13)25/h7-8,10-11,16H,5-6,9,12-13H2,1-4H3,(H,28,35)(H,29,33);6-7,9-10,15H,4-5,8,11-12H2,1-3H3,(H,27,35)(H,28,32)(H,33,34)/t16-;15-/m11/s1.

What are the key properties of 3-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-imidazo[4,5-c]pyridine-6-carboxylic acid;methyl 3-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-imidazo[4,5-c]pyridine-6-carboxylate?

3-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-imidazo[4,5-c]pyridine-6-carboxylic acid;methyl 3-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-imidazo[4,5-c]pyridine-6-carboxylate has a molecular weight of 1053.95 g/mol, XLogP of 7.60, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-imidazo[4,5-c]pyridine-6-carboxylic acid;methyl 3-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-imidazo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 157053188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).