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

C25H22N6O3S — CID 68614769

IUPAC4-[[3,5-dicyano-6-(3-hydroxyazetidin-1-yl)-4-(4-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(CSc2nc(N3CC(O)C3)c(C#N)c(-c3ccc(OC)cc3)c2C#N)ccn1
InChIInChI=1S/C25H22N6O3S/c1-28-24(33)21-9-15(7-8-29-21)14-35-25-20(11-27)22(16-3-5-18(34-2)6-4-16)19(10-26)23(30-25)31-12-17(32)13-31/h3-9,17,32H,12-14H2,1-2H3,(H,28,33)
InChIKeyKOXCLHXGKIISLS-UHFFFAOYSA-N
MW486.56 g/mol
LogP2.73
Rot. Bonds7

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

4-[[3,5-dicyano-6-(3-hydroxyazetidin-1-yl)-4-(4-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide (PubChem CID 68614769) has the molecular formula C25H22N6O3S and a molecular weight of 486.56 g/mol. Its IUPAC name is 4-[[3,5-dicyano-6-(3-hydroxyazetidin-1-yl)-4-(4-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[3,5-dicyano-6-(3-hydroxyazetidin-1-yl)-4-(4-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
PubChem CID68614769
Molecular FormulaC25H22N6O3S
Molecular Weight486.56 g/mol
Exact Mass486.15
IUPAC Name4-[[3,5-dicyano-6-(3-hydroxyazetidin-1-yl)-4-(4-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(CSc2nc(N3CC(O)C3)c(C#N)c(-c3ccc(OC)cc3)c2C#N)ccn1
InChIInChI=1S/C25H22N6O3S/c1-28-24(33)21-9-15(7-8-29-21)14-35-25-20(11-27)22(16-3-5-18(34-2)6-4-16)19(10-26)23(30-25)31-12-17(32)13-31/h3-9,17,32H,12-14H2,1-2H3,(H,28,33)
InChIKeyKOXCLHXGKIISLS-UHFFFAOYSA-N
XLogP2.73
TPSA135.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-dicyano-6-(3-hydroxyazetidin-1-yl)-4-(4-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[[3,5-dicyano-6-(3-hydroxyazetidin-1-yl)-4-(4-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide (CID 68614769) is 4-[[3,5-dicyano-6-(3-hydroxyazetidin-1-yl)-4-(4-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[3,5-dicyano-6-(3-hydroxyazetidin-1-yl)-4-(4-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[[3,5-dicyano-6-(3-hydroxyazetidin-1-yl)-4-(4-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(CSc2nc(N3CC(O)C3)c(C#N)c(-c3ccc(OC)cc3)c2C#N)ccn1.
What is the InChIKey of 4-[[3,5-dicyano-6-(3-hydroxyazetidin-1-yl)-4-(4-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The InChIKey is KOXCLHXGKIISLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3S/c1-28-24(33)21-9-15(7-8-29-21)14-35-25-20(11-27)22(16-3-5-18(34-2)6-4-16)19(10-26)23(30-25)31-12-17(32)13-31/h3-9,17,32H,12-14H2,1-2H3,(H,28,33).
What are the key properties of 4-[[3,5-dicyano-6-(3-hydroxyazetidin-1-yl)-4-(4-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
4-[[3,5-dicyano-6-(3-hydroxyazetidin-1-yl)-4-(4-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide has a molecular weight of 486.56 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-dicyano-6-(3-hydroxyazetidin-1-yl)-4-(4-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 68614769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).