2-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-(2,3,5-trifluoro-4-methoxyphenyl)pyridin-4-amine

C23H22F3N3O4S — CID 87607135

IUPAC2-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-(2,3,5-trifluoro-4-methoxyphenyl)pyridin-4-amine
SMILESCOc1c(F)cc(Nc2cc(-c3cccc(S(C)(=O)=O)c3)nc(N3CCOCC3)c2)c(F)c1F
InChIInChI=1S/C23H22F3N3O4S/c1-32-23-17(24)13-19(21(25)22(23)26)27-15-11-18(14-4-3-5-16(10-14)34(2,30)31)28-20(12-15)29-6-8-33-9-7-29/h3-5,10-13H,6-9H2,1-2H3,(H,27,28)
InChIKeyGABKXIAETTYXPL-UHFFFAOYSA-N
MW493.51 g/mol
LogP4.16
Rot. Bonds6

About 2-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-(2,3,5-trifluoro-4-methoxyphenyl)pyridin-4-amine

2-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-(2,3,5-trifluoro-4-methoxyphenyl)pyridin-4-amine (PubChem CID 87607135) has the molecular formula C23H22F3N3O4S and a molecular weight of 493.51 g/mol. Its IUPAC name is 2-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-(2,3,5-trifluoro-4-methoxyphenyl)pyridin-4-amine.

Molecular Properties

Compound Name2-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-(2,3,5-trifluoro-4-methoxyphenyl)pyridin-4-amine
PubChem CID87607135
Molecular FormulaC23H22F3N3O4S
Molecular Weight493.51 g/mol
Exact Mass493.13
IUPAC Name2-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-(2,3,5-trifluoro-4-methoxyphenyl)pyridin-4-amine
SMILESCOc1c(F)cc(Nc2cc(-c3cccc(S(C)(=O)=O)c3)nc(N3CCOCC3)c2)c(F)c1F
InChIInChI=1S/C23H22F3N3O4S/c1-32-23-17(24)13-19(21(25)22(23)26)27-15-11-18(14-4-3-5-16(10-14)34(2,30)31)28-20(12-15)29-6-8-33-9-7-29/h3-5,10-13H,6-9H2,1-2H3,(H,27,28)
InChIKeyGABKXIAETTYXPL-UHFFFAOYSA-N
XLogP4.16
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-(2,3,5-trifluoro-4-methoxyphenyl)pyridin-4-amine?
The IUPAC name of 2-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-(2,3,5-trifluoro-4-methoxyphenyl)pyridin-4-amine (CID 87607135) is 2-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-(2,3,5-trifluoro-4-methoxyphenyl)pyridin-4-amine.
What is the SMILES notation for 2-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-(2,3,5-trifluoro-4-methoxyphenyl)pyridin-4-amine?
The canonical SMILES for 2-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-(2,3,5-trifluoro-4-methoxyphenyl)pyridin-4-amine is COc1c(F)cc(Nc2cc(-c3cccc(S(C)(=O)=O)c3)nc(N3CCOCC3)c2)c(F)c1F.
What is the InChIKey of 2-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-(2,3,5-trifluoro-4-methoxyphenyl)pyridin-4-amine?
The InChIKey is GABKXIAETTYXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O4S/c1-32-23-17(24)13-19(21(25)22(23)26)27-15-11-18(14-4-3-5-16(10-14)34(2,30)31)28-20(12-15)29-6-8-33-9-7-29/h3-5,10-13H,6-9H2,1-2H3,(H,27,28).
What are the key properties of 2-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-(2,3,5-trifluoro-4-methoxyphenyl)pyridin-4-amine?
2-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-(2,3,5-trifluoro-4-methoxyphenyl)pyridin-4-amine has a molecular weight of 493.51 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-(2,3,5-trifluoro-4-methoxyphenyl)pyridin-4-amine is sourced from PubChem (CID 87607135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).