4-[[3,5-dicyano-4-(4-fluorophenyl)-6-(3-hydroxyazetidin-1-yl)-2-pyridinyl]oxymethyl]-N-methylpyridine-2-carboxamide

C24H19FN6O3 — CID 66632074

IUPAC4-[[3,5-dicyano-4-(4-fluorophenyl)-6-(3-hydroxyazetidin-1-yl)-2-pyridinyl]oxymethyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(COc2nc(N3CC(O)C3)c(C#N)c(-c3ccc(F)cc3)c2C#N)ccn1
InChIInChI=1S/C24H19FN6O3/c1-28-23(33)20-8-14(6-7-29-20)13-34-24-19(10-27)21(15-2-4-16(25)5-3-15)18(9-26)22(30-24)31-11-17(32)12-31/h2-8,17,32H,11-13H2,1H3,(H,28,33)
InChIKeyBLLYJJWGEWLACZ-UHFFFAOYSA-N
MW458.45 g/mol
LogP2.15
Rot. Bonds6

About 4-[[3,5-dicyano-4-(4-fluorophenyl)-6-(3-hydroxyazetidin-1-yl)-2-pyridinyl]oxymethyl]-N-methylpyridine-2-carboxamide

4-[[3,5-dicyano-4-(4-fluorophenyl)-6-(3-hydroxyazetidin-1-yl)-2-pyridinyl]oxymethyl]-N-methylpyridine-2-carboxamide (PubChem CID 66632074) has the molecular formula C24H19FN6O3 and a molecular weight of 458.45 g/mol. Its IUPAC name is 4-[[3,5-dicyano-4-(4-fluorophenyl)-6-(3-hydroxyazetidin-1-yl)-2-pyridinyl]oxymethyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[3,5-dicyano-4-(4-fluorophenyl)-6-(3-hydroxyazetidin-1-yl)-2-pyridinyl]oxymethyl]-N-methylpyridine-2-carboxamide
PubChem CID66632074
Molecular FormulaC24H19FN6O3
Molecular Weight458.45 g/mol
Exact Mass458.15
IUPAC Name4-[[3,5-dicyano-4-(4-fluorophenyl)-6-(3-hydroxyazetidin-1-yl)-2-pyridinyl]oxymethyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(COc2nc(N3CC(O)C3)c(C#N)c(-c3ccc(F)cc3)c2C#N)ccn1
InChIInChI=1S/C24H19FN6O3/c1-28-23(33)20-8-14(6-7-29-20)13-34-24-19(10-27)21(15-2-4-16(25)5-3-15)18(9-26)22(30-24)31-11-17(32)12-31/h2-8,17,32H,11-13H2,1H3,(H,28,33)
InChIKeyBLLYJJWGEWLACZ-UHFFFAOYSA-N
XLogP2.15
TPSA135.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-dicyano-4-(4-fluorophenyl)-6-(3-hydroxyazetidin-1-yl)-2-pyridinyl]oxymethyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[[3,5-dicyano-4-(4-fluorophenyl)-6-(3-hydroxyazetidin-1-yl)-2-pyridinyl]oxymethyl]-N-methylpyridine-2-carboxamide (CID 66632074) is 4-[[3,5-dicyano-4-(4-fluorophenyl)-6-(3-hydroxyazetidin-1-yl)-2-pyridinyl]oxymethyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[3,5-dicyano-4-(4-fluorophenyl)-6-(3-hydroxyazetidin-1-yl)-2-pyridinyl]oxymethyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[[3,5-dicyano-4-(4-fluorophenyl)-6-(3-hydroxyazetidin-1-yl)-2-pyridinyl]oxymethyl]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(COc2nc(N3CC(O)C3)c(C#N)c(-c3ccc(F)cc3)c2C#N)ccn1.
What is the InChIKey of 4-[[3,5-dicyano-4-(4-fluorophenyl)-6-(3-hydroxyazetidin-1-yl)-2-pyridinyl]oxymethyl]-N-methylpyridine-2-carboxamide?
The InChIKey is BLLYJJWGEWLACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN6O3/c1-28-23(33)20-8-14(6-7-29-20)13-34-24-19(10-27)21(15-2-4-16(25)5-3-15)18(9-26)22(30-24)31-11-17(32)12-31/h2-8,17,32H,11-13H2,1H3,(H,28,33).
What are the key properties of 4-[[3,5-dicyano-4-(4-fluorophenyl)-6-(3-hydroxyazetidin-1-yl)-2-pyridinyl]oxymethyl]-N-methylpyridine-2-carboxamide?
4-[[3,5-dicyano-4-(4-fluorophenyl)-6-(3-hydroxyazetidin-1-yl)-2-pyridinyl]oxymethyl]-N-methylpyridine-2-carboxamide has a molecular weight of 458.45 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-dicyano-4-(4-fluorophenyl)-6-(3-hydroxyazetidin-1-yl)-2-pyridinyl]oxymethyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 66632074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).