ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-(pyrrolidine-1-carbonyl)amino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetate;2-methylpropan-2-ol

C41H57FN4O4 — CID 145227280

About ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-(pyrrolidine-1-carbonyl)amino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetate;2-methylpropan-2-ol

ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-(pyrrolidine-1-carbonyl)amino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetate;2-methylpropan-2-ol (PubChem CID 145227280) has the molecular formula C41H57FN4O4 and a molecular weight of 688.93 g/mol. Its IUPAC name is ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-(pyrrolidine-1-carbonyl)amino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetate;2-methylpropan-2-ol.

Molecular Properties

• Compound Name: ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-(pyrrolidine-1-carbonyl)amino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetate;2-methylpropan-2-ol
• PubChem CID: 145227280
• Molecular Formula: C41H57FN4O4
• Molecular Weight: 688.93 g/mol
• Exact Mass: 688.44
• IUPAC Name: ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-(pyrrolidine-1-carbonyl)amino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetate;2-methylpropan-2-ol
• SMILES: CC(C)(C)O.CCOC(=O)Cc1c(C)nc(C)c(-c2ccc(CN(Cc3ccc(F)cc3)C(=O)N3CCCC3)cc2)c1N1CCC(C)(C)CC1
• InChI: InChI=1S/C37H47FN4O3.C4H10O/c1-6-45-33(43)23-32-26(2)39-27(3)34(35(32)40-21-17-37(4,5)18-22-40)30-13-9-28(10-14-30)24-42(36(44)41-19-7-8-20-41)25-29-11-15-31(38)16-12-29;1-4(2,3)5/h9-16H,6-8,17-25H2,1-5H3;5H,1-3H3
• InChIKey: DMRWGQPBBIDESQ-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 86.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.93
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-(pyrrolidine-1-carbonyl)amino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetate;2-methylpropan-2-ol?

The IUPAC name of ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-(pyrrolidine-1-carbonyl)amino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetate;2-methylpropan-2-ol (CID 145227280) is ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-(pyrrolidine-1-carbonyl)amino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetate;2-methylpropan-2-ol.

What is the SMILES notation for ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-(pyrrolidine-1-carbonyl)amino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetate;2-methylpropan-2-ol?

The canonical SMILES for ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-(pyrrolidine-1-carbonyl)amino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetate;2-methylpropan-2-ol is CC(C)(C)O.CCOC(=O)Cc1c(C)nc(C)c(-c2ccc(CN(Cc3ccc(F)cc3)C(=O)N3CCCC3)cc2)c1N1CCC(C)(C)CC1.

What is the InChIKey of ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-(pyrrolidine-1-carbonyl)amino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetate;2-methylpropan-2-ol?

The InChIKey is DMRWGQPBBIDESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47FN4O3.C4H10O/c1-6-45-33(43)23-32-26(2)39-27(3)34(35(32)40-21-17-37(4,5)18-22-40)30-13-9-28(10-14-30)24-42(36(44)41-19-7-8-20-41)25-29-11-15-31(38)16-12-29;1-4(2,3)5/h9-16H,6-8,17-25H2,1-5H3;5H,1-3H3.

What are the key properties of ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-(pyrrolidine-1-carbonyl)amino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetate;2-methylpropan-2-ol?

ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-(pyrrolidine-1-carbonyl)amino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetate;2-methylpropan-2-ol has a molecular weight of 688.93 g/mol, XLogP of 8.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-(pyrrolidine-1-carbonyl)amino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetate;2-methylpropan-2-ol is sourced from PubChem (CID 145227280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).