propan-2-yl 2-[6-cyano-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetate

C33H38FN3O3 — CID 126582184

IUPACpropan-2-yl 2-[6-cyano-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetate
SMILESCc1nc(C#N)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1CC(=O)OC(C)C
InChIInChI=1S/C33H38FN3O3/c1-22(2)40-30(38)20-28-23(3)36-29(21-35)31(32(28)37-17-15-33(4,5)16-18-37)25-8-12-27(13-9-25)39-19-14-24-6-10-26(34)11-7-24/h6-13,22H,14-20H2,1-5H3
InChIKeyUNCUJZDQSYRSCM-UHFFFAOYSA-N
MW543.68 g/mol
LogP6.81
Rot. Bonds9

About propan-2-yl 2-[6-cyano-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetate

propan-2-yl 2-[6-cyano-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetate (PubChem CID 126582184) has the molecular formula C33H38FN3O3 and a molecular weight of 543.68 g/mol. Its IUPAC name is propan-2-yl 2-[6-cyano-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[6-cyano-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetate
PubChem CID126582184
Molecular FormulaC33H38FN3O3
Molecular Weight543.68 g/mol
Exact Mass543.29
IUPAC Namepropan-2-yl 2-[6-cyano-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetate
SMILESCc1nc(C#N)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1CC(=O)OC(C)C
InChIInChI=1S/C33H38FN3O3/c1-22(2)40-30(38)20-28-23(3)36-29(21-35)31(32(28)37-17-15-33(4,5)16-18-37)25-8-12-27(13-9-25)39-19-14-24-6-10-26(34)11-7-24/h6-13,22H,14-20H2,1-5H3
InChIKeyUNCUJZDQSYRSCM-UHFFFAOYSA-N
XLogP6.81
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.68
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 2-[6-cyano-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetate 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 propan-2-yl 2-[6-cyano-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetate?
The IUPAC name of propan-2-yl 2-[6-cyano-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetate (CID 126582184) is propan-2-yl 2-[6-cyano-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetate.
What is the SMILES notation for propan-2-yl 2-[6-cyano-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetate?
The canonical SMILES for propan-2-yl 2-[6-cyano-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetate is Cc1nc(C#N)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1CC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[6-cyano-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetate?
The InChIKey is UNCUJZDQSYRSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN3O3/c1-22(2)40-30(38)20-28-23(3)36-29(21-35)31(32(28)37-17-15-33(4,5)16-18-37)25-8-12-27(13-9-25)39-19-14-24-6-10-26(34)11-7-24/h6-13,22H,14-20H2,1-5H3.
What are the key properties of propan-2-yl 2-[6-cyano-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetate?
propan-2-yl 2-[6-cyano-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetate has a molecular weight of 543.68 g/mol, XLogP of 6.81, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[6-cyano-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetate is sourced from PubChem (CID 126582184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).