3-fluoro-N-(methylsulfamoyl)-4-[[4-methyl-5-[[5-(trifluoromethoxy)-2-pyridinyl]amino]-3-pyridinyl]methyl]pyridin-2-amine

C19H18F4N6O3S — CID 174163631

IUPAC3-fluoro-N-(methylsulfamoyl)-4-[[4-methyl-5-[[5-(trifluoromethoxy)-2-pyridinyl]amino]-3-pyridinyl]methyl]pyridin-2-amine
SMILESCNS(=O)(=O)Nc1nccc(Cc2cncc(Nc3ccc(OC(F)(F)F)cn3)c2C)c1F
InChIInChI=1S/C19H18F4N6O3S/c1-11-13(7-12-5-6-26-18(17(12)20)29-33(30,31)24-2)8-25-10-15(11)28-16-4-3-14(9-27-16)32-19(21,22)23/h3-6,8-10,24H,7H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyCIJVCEKQUBKHTA-UHFFFAOYSA-N
MW486.45 g/mol
LogP3.43
Rot. Bonds8

About 3-fluoro-N-(methylsulfamoyl)-4-[[4-methyl-5-[[5-(trifluoromethoxy)-2-pyridinyl]amino]-3-pyridinyl]methyl]pyridin-2-amine

3-fluoro-N-(methylsulfamoyl)-4-[[4-methyl-5-[[5-(trifluoromethoxy)-2-pyridinyl]amino]-3-pyridinyl]methyl]pyridin-2-amine (PubChem CID 174163631) has the molecular formula C19H18F4N6O3S and a molecular weight of 486.45 g/mol. Its IUPAC name is 3-fluoro-N-(methylsulfamoyl)-4-[[4-methyl-5-[[5-(trifluoromethoxy)-2-pyridinyl]amino]-3-pyridinyl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name3-fluoro-N-(methylsulfamoyl)-4-[[4-methyl-5-[[5-(trifluoromethoxy)-2-pyridinyl]amino]-3-pyridinyl]methyl]pyridin-2-amine
PubChem CID174163631
Molecular FormulaC19H18F4N6O3S
Molecular Weight486.45 g/mol
Exact Mass486.11
IUPAC Name3-fluoro-N-(methylsulfamoyl)-4-[[4-methyl-5-[[5-(trifluoromethoxy)-2-pyridinyl]amino]-3-pyridinyl]methyl]pyridin-2-amine
SMILESCNS(=O)(=O)Nc1nccc(Cc2cncc(Nc3ccc(OC(F)(F)F)cn3)c2C)c1F
InChIInChI=1S/C19H18F4N6O3S/c1-11-13(7-12-5-6-26-18(17(12)20)29-33(30,31)24-2)8-25-10-15(11)28-16-4-3-14(9-27-16)32-19(21,22)23/h3-6,8-10,24H,7H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyCIJVCEKQUBKHTA-UHFFFAOYSA-N
XLogP3.43
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(methylsulfamoyl)-4-[[4-methyl-5-[[5-(trifluoromethoxy)-2-pyridinyl]amino]-3-pyridinyl]methyl]pyridin-2-amine?
The IUPAC name of 3-fluoro-N-(methylsulfamoyl)-4-[[4-methyl-5-[[5-(trifluoromethoxy)-2-pyridinyl]amino]-3-pyridinyl]methyl]pyridin-2-amine (CID 174163631) is 3-fluoro-N-(methylsulfamoyl)-4-[[4-methyl-5-[[5-(trifluoromethoxy)-2-pyridinyl]amino]-3-pyridinyl]methyl]pyridin-2-amine.
What is the SMILES notation for 3-fluoro-N-(methylsulfamoyl)-4-[[4-methyl-5-[[5-(trifluoromethoxy)-2-pyridinyl]amino]-3-pyridinyl]methyl]pyridin-2-amine?
The canonical SMILES for 3-fluoro-N-(methylsulfamoyl)-4-[[4-methyl-5-[[5-(trifluoromethoxy)-2-pyridinyl]amino]-3-pyridinyl]methyl]pyridin-2-amine is CNS(=O)(=O)Nc1nccc(Cc2cncc(Nc3ccc(OC(F)(F)F)cn3)c2C)c1F.
What is the InChIKey of 3-fluoro-N-(methylsulfamoyl)-4-[[4-methyl-5-[[5-(trifluoromethoxy)-2-pyridinyl]amino]-3-pyridinyl]methyl]pyridin-2-amine?
The InChIKey is CIJVCEKQUBKHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N6O3S/c1-11-13(7-12-5-6-26-18(17(12)20)29-33(30,31)24-2)8-25-10-15(11)28-16-4-3-14(9-27-16)32-19(21,22)23/h3-6,8-10,24H,7H2,1-2H3,(H,26,29)(H,27,28).
What are the key properties of 3-fluoro-N-(methylsulfamoyl)-4-[[4-methyl-5-[[5-(trifluoromethoxy)-2-pyridinyl]amino]-3-pyridinyl]methyl]pyridin-2-amine?
3-fluoro-N-(methylsulfamoyl)-4-[[4-methyl-5-[[5-(trifluoromethoxy)-2-pyridinyl]amino]-3-pyridinyl]methyl]pyridin-2-amine has a molecular weight of 486.45 g/mol, XLogP of 3.43, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(methylsulfamoyl)-4-[[4-methyl-5-[[5-(trifluoromethoxy)-2-pyridinyl]amino]-3-pyridinyl]methyl]pyridin-2-amine is sourced from PubChem (CID 174163631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).