ethyl (2S)-2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-6-formyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C26H33ClFN3O4 — CID 153328523

IUPACethyl (2S)-2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-6-formyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(Cl)nc(C=O)c(-c2cncc(F)c2)c1N1CCC(C)(C)CC1
InChIInChI=1S/C26H33ClFN3O4/c1-7-34-24(33)22(35-25(2,3)4)20-21(31-10-8-26(5,6)9-11-31)19(18(15-32)30-23(20)27)16-12-17(28)14-29-13-16/h12-15,22H,7-11H2,1-6H3/t22-/m0/s1
InChIKeyXVGRGJNJLGFYNC-QFIPXVFZSA-N
MW506.02 g/mol
LogP5.79
Rot. Bonds7

About ethyl (2S)-2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-6-formyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl (2S)-2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-6-formyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 153328523) has the molecular formula C26H33ClFN3O4 and a molecular weight of 506.02 g/mol. Its IUPAC name is ethyl (2S)-2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-6-formyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-6-formyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID153328523
Molecular FormulaC26H33ClFN3O4
Molecular Weight506.02 g/mol
Exact Mass505.21
IUPAC Nameethyl (2S)-2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-6-formyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(Cl)nc(C=O)c(-c2cncc(F)c2)c1N1CCC(C)(C)CC1
InChIInChI=1S/C26H33ClFN3O4/c1-7-34-24(33)22(35-25(2,3)4)20-21(31-10-8-26(5,6)9-11-31)19(18(15-32)30-23(20)27)16-12-17(28)14-29-13-16/h12-15,22H,7-11H2,1-6H3/t22-/m0/s1
InChIKeyXVGRGJNJLGFYNC-QFIPXVFZSA-N
XLogP5.79
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.02
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze ethyl (2S)-2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-6-formyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-6-formyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl (2S)-2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-6-formyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 153328523) is ethyl (2S)-2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-6-formyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl (2S)-2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-6-formyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl (2S)-2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-6-formyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(Cl)nc(C=O)c(-c2cncc(F)c2)c1N1CCC(C)(C)CC1.
What is the InChIKey of ethyl (2S)-2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-6-formyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is XVGRGJNJLGFYNC-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H33ClFN3O4/c1-7-34-24(33)22(35-25(2,3)4)20-21(31-10-8-26(5,6)9-11-31)19(18(15-32)30-23(20)27)16-12-17(28)14-29-13-16/h12-15,22H,7-11H2,1-6H3/t22-/m0/s1.
What are the key properties of ethyl (2S)-2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-6-formyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl (2S)-2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-6-formyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 506.02 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-6-formyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 153328523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).