[2-[(5-chloro-3-fluoro-2-pyridinyl)oxymethyl]-4-methyl-5-methylidenepiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone

C24H23ClFN5O2 — CID 91216978

IUPAC[2-[(5-chloro-3-fluoro-2-pyridinyl)oxymethyl]-4-methyl-5-methylidenepiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
SMILESC=C1CN(C(=O)c2nc(C)ccc2-c2ncccn2)C(COc2ncc(Cl)cc2F)CC1C
InChIInChI=1S/C24H23ClFN5O2/c1-14-9-18(13-33-23-20(26)10-17(25)11-29-23)31(12-15(14)2)24(32)21-19(6-5-16(3)30-21)22-27-7-4-8-28-22/h4-8,10-11,14,18H,2,9,12-13H2,1,3H3
InChIKeyHCDVPIGGSJLVOP-UHFFFAOYSA-N
MW467.93 g/mol
LogP4.52
Rot. Bonds5

About [2-[(5-chloro-3-fluoro-2-pyridinyl)oxymethyl]-4-methyl-5-methylidenepiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone

[2-[(5-chloro-3-fluoro-2-pyridinyl)oxymethyl]-4-methyl-5-methylidenepiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone (PubChem CID 91216978) has the molecular formula C24H23ClFN5O2 and a molecular weight of 467.93 g/mol. Its IUPAC name is [2-[(5-chloro-3-fluoro-2-pyridinyl)oxymethyl]-4-methyl-5-methylidenepiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[2-[(5-chloro-3-fluoro-2-pyridinyl)oxymethyl]-4-methyl-5-methylidenepiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
PubChem CID91216978
Molecular FormulaC24H23ClFN5O2
Molecular Weight467.93 g/mol
Exact Mass467.15
IUPAC Name[2-[(5-chloro-3-fluoro-2-pyridinyl)oxymethyl]-4-methyl-5-methylidenepiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
SMILESC=C1CN(C(=O)c2nc(C)ccc2-c2ncccn2)C(COc2ncc(Cl)cc2F)CC1C
InChIInChI=1S/C24H23ClFN5O2/c1-14-9-18(13-33-23-20(26)10-17(25)11-29-23)31(12-15(14)2)24(32)21-19(6-5-16(3)30-21)22-27-7-4-8-28-22/h4-8,10-11,14,18H,2,9,12-13H2,1,3H3
InChIKeyHCDVPIGGSJLVOP-UHFFFAOYSA-N
XLogP4.52
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.93
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-3-fluoro-2-pyridinyl)oxymethyl]-4-methyl-5-methylidenepiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
The IUPAC name of [2-[(5-chloro-3-fluoro-2-pyridinyl)oxymethyl]-4-methyl-5-methylidenepiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone (CID 91216978) is [2-[(5-chloro-3-fluoro-2-pyridinyl)oxymethyl]-4-methyl-5-methylidenepiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone.
What is the SMILES notation for [2-[(5-chloro-3-fluoro-2-pyridinyl)oxymethyl]-4-methyl-5-methylidenepiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
The canonical SMILES for [2-[(5-chloro-3-fluoro-2-pyridinyl)oxymethyl]-4-methyl-5-methylidenepiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone is C=C1CN(C(=O)c2nc(C)ccc2-c2ncccn2)C(COc2ncc(Cl)cc2F)CC1C.
What is the InChIKey of [2-[(5-chloro-3-fluoro-2-pyridinyl)oxymethyl]-4-methyl-5-methylidenepiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
The InChIKey is HCDVPIGGSJLVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5O2/c1-14-9-18(13-33-23-20(26)10-17(25)11-29-23)31(12-15(14)2)24(32)21-19(6-5-16(3)30-21)22-27-7-4-8-28-22/h4-8,10-11,14,18H,2,9,12-13H2,1,3H3.
What are the key properties of [2-[(5-chloro-3-fluoro-2-pyridinyl)oxymethyl]-4-methyl-5-methylidenepiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
[2-[(5-chloro-3-fluoro-2-pyridinyl)oxymethyl]-4-methyl-5-methylidenepiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone has a molecular weight of 467.93 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chloro-3-fluoro-2-pyridinyl)oxymethyl]-4-methyl-5-methylidenepiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone is sourced from PubChem (CID 91216978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).