1-[1-[4-(2-cyclopropylethynyl)-3,5-difluorophenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one

C24H21F2N3O2 — CID 164856473

IUPAC1-[1-[4-(2-cyclopropylethynyl)-3,5-difluorophenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
SMILESCc1cc(OCc2ncccn2)cc(=O)n1C(C)c1cc(F)c(C#CC2CC2)c(F)c1
InChIInChI=1S/C24H21F2N3O2/c1-15-10-19(31-14-23-27-8-3-9-28-23)13-24(30)29(15)16(2)18-11-21(25)20(22(26)12-18)7-6-17-4-5-17/h3,8-13,16-17H,4-5,14H2,1-2H3
InChIKeyNXQJIPDPPNDZDP-UHFFFAOYSA-N
MW421.45 g/mol
LogP4.17
Rot. Bonds5

About 1-[1-[4-(2-cyclopropylethynyl)-3,5-difluorophenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one

1-[1-[4-(2-cyclopropylethynyl)-3,5-difluorophenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one (PubChem CID 164856473) has the molecular formula C24H21F2N3O2 and a molecular weight of 421.45 g/mol. Its IUPAC name is 1-[1-[4-(2-cyclopropylethynyl)-3,5-difluorophenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one.

Molecular Properties

Compound Name1-[1-[4-(2-cyclopropylethynyl)-3,5-difluorophenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
PubChem CID164856473
Molecular FormulaC24H21F2N3O2
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name1-[1-[4-(2-cyclopropylethynyl)-3,5-difluorophenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
SMILESCc1cc(OCc2ncccn2)cc(=O)n1C(C)c1cc(F)c(C#CC2CC2)c(F)c1
InChIInChI=1S/C24H21F2N3O2/c1-15-10-19(31-14-23-27-8-3-9-28-23)13-24(30)29(15)16(2)18-11-21(25)20(22(26)12-18)7-6-17-4-5-17/h3,8-13,16-17H,4-5,14H2,1-2H3
InChIKeyNXQJIPDPPNDZDP-UHFFFAOYSA-N
XLogP4.17
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(2-cyclopropylethynyl)-3,5-difluorophenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one?
The IUPAC name of 1-[1-[4-(2-cyclopropylethynyl)-3,5-difluorophenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one (CID 164856473) is 1-[1-[4-(2-cyclopropylethynyl)-3,5-difluorophenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one.
What is the SMILES notation for 1-[1-[4-(2-cyclopropylethynyl)-3,5-difluorophenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one?
The canonical SMILES for 1-[1-[4-(2-cyclopropylethynyl)-3,5-difluorophenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one is Cc1cc(OCc2ncccn2)cc(=O)n1C(C)c1cc(F)c(C#CC2CC2)c(F)c1.
What is the InChIKey of 1-[1-[4-(2-cyclopropylethynyl)-3,5-difluorophenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one?
The InChIKey is NXQJIPDPPNDZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O2/c1-15-10-19(31-14-23-27-8-3-9-28-23)13-24(30)29(15)16(2)18-11-21(25)20(22(26)12-18)7-6-17-4-5-17/h3,8-13,16-17H,4-5,14H2,1-2H3.
What are the key properties of 1-[1-[4-(2-cyclopropylethynyl)-3,5-difluorophenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one?
1-[1-[4-(2-cyclopropylethynyl)-3,5-difluorophenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one has a molecular weight of 421.45 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(2-cyclopropylethynyl)-3,5-difluorophenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one is sourced from PubChem (CID 164856473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).