2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-[(2-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridine-2,4-diamine

C25H27F3N4O4S — CID 58155053

IUPAC2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-[(2-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridine-2,4-diamine
SMILESCOc1cc(N2CCOCC2)ccc1Nc1cc(NCc2ccccc2S(C)(=O)=O)c(C(F)(F)F)cn1
InChIInChI=1S/C25H27F3N4O4S/c1-35-22-13-18(32-9-11-36-12-10-32)7-8-20(22)31-24-14-21(19(16-30-24)25(26,27)28)29-15-17-5-3-4-6-23(17)37(2,33)34/h3-8,13-14,16H,9-12,15H2,1-2H3,(H2,29,30,31)
InChIKeyIENCOCFSFUXUJF-UHFFFAOYSA-N
MW536.58 g/mol
LogP4.70
Rot. Bonds8

About 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-[(2-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridine-2,4-diamine

2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-[(2-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridine-2,4-diamine (PubChem CID 58155053) has the molecular formula C25H27F3N4O4S and a molecular weight of 536.58 g/mol. Its IUPAC name is 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-[(2-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-[(2-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridine-2,4-diamine
PubChem CID58155053
Molecular FormulaC25H27F3N4O4S
Molecular Weight536.58 g/mol
Exact Mass536.17
IUPAC Name2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-[(2-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridine-2,4-diamine
SMILESCOc1cc(N2CCOCC2)ccc1Nc1cc(NCc2ccccc2S(C)(=O)=O)c(C(F)(F)F)cn1
InChIInChI=1S/C25H27F3N4O4S/c1-35-22-13-18(32-9-11-36-12-10-32)7-8-20(22)31-24-14-21(19(16-30-24)25(26,27)28)29-15-17-5-3-4-6-23(17)37(2,33)34/h3-8,13-14,16H,9-12,15H2,1-2H3,(H2,29,30,31)
InChIKeyIENCOCFSFUXUJF-UHFFFAOYSA-N
XLogP4.70
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.58
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-[(2-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridine-2,4-diamine?
The IUPAC name of 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-[(2-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridine-2,4-diamine (CID 58155053) is 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-[(2-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridine-2,4-diamine.
What is the SMILES notation for 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-[(2-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridine-2,4-diamine?
The canonical SMILES for 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-[(2-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridine-2,4-diamine is COc1cc(N2CCOCC2)ccc1Nc1cc(NCc2ccccc2S(C)(=O)=O)c(C(F)(F)F)cn1.
What is the InChIKey of 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-[(2-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridine-2,4-diamine?
The InChIKey is IENCOCFSFUXUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O4S/c1-35-22-13-18(32-9-11-36-12-10-32)7-8-20(22)31-24-14-21(19(16-30-24)25(26,27)28)29-15-17-5-3-4-6-23(17)37(2,33)34/h3-8,13-14,16H,9-12,15H2,1-2H3,(H2,29,30,31).
What are the key properties of 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-[(2-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridine-2,4-diamine?
2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-[(2-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridine-2,4-diamine has a molecular weight of 536.58 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-[(2-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridine-2,4-diamine is sourced from PubChem (CID 58155053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).