4-[[(2R)-2-hydroxypropyl]amino]-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C16H18F3N3O4S — CID 20697286

IUPAC4-[[(2R)-2-hydroxypropyl]amino]-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESC[C@@H](O)CNc1c(-c2ccc(S(C)(=O)=O)cc2)cnn(CC(F)(F)F)c1=O
InChIInChI=1S/C16H18F3N3O4S/c1-10(23)7-20-14-13(8-21-22(15(14)24)9-16(17,18)19)11-3-5-12(6-4-11)27(2,25)26/h3-6,8,10,20,23H,7,9H2,1-2H3/t10-/m1/s1
InChIKeyUVUSABCBHGBAHH-SNVBAGLBSA-N
MW405.40 g/mol
LogP1.67
Rot. Bonds6

About 4-[[(2R)-2-hydroxypropyl]amino]-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one

4-[[(2R)-2-hydroxypropyl]amino]-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 20697286) has the molecular formula C16H18F3N3O4S and a molecular weight of 405.40 g/mol. Its IUPAC name is 4-[[(2R)-2-hydroxypropyl]amino]-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-[[(2R)-2-hydroxypropyl]amino]-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID20697286
Molecular FormulaC16H18F3N3O4S
Molecular Weight405.40 g/mol
Exact Mass405.10
IUPAC Name4-[[(2R)-2-hydroxypropyl]amino]-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESC[C@@H](O)CNc1c(-c2ccc(S(C)(=O)=O)cc2)cnn(CC(F)(F)F)c1=O
InChIInChI=1S/C16H18F3N3O4S/c1-10(23)7-20-14-13(8-21-22(15(14)24)9-16(17,18)19)11-3-5-12(6-4-11)27(2,25)26/h3-6,8,10,20,23H,7,9H2,1-2H3/t10-/m1/s1
InChIKeyUVUSABCBHGBAHH-SNVBAGLBSA-N
XLogP1.67
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-hydroxypropyl]amino]-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-[[(2R)-2-hydroxypropyl]amino]-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 20697286) is 4-[[(2R)-2-hydroxypropyl]amino]-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-[[(2R)-2-hydroxypropyl]amino]-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-[[(2R)-2-hydroxypropyl]amino]-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is C[C@@H](O)CNc1c(-c2ccc(S(C)(=O)=O)cc2)cnn(CC(F)(F)F)c1=O.
What is the InChIKey of 4-[[(2R)-2-hydroxypropyl]amino]-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is UVUSABCBHGBAHH-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H18F3N3O4S/c1-10(23)7-20-14-13(8-21-22(15(14)24)9-16(17,18)19)11-3-5-12(6-4-11)27(2,25)26/h3-6,8,10,20,23H,7,9H2,1-2H3/t10-/m1/s1.
What are the key properties of 4-[[(2R)-2-hydroxypropyl]amino]-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-[[(2R)-2-hydroxypropyl]amino]-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 405.40 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-hydroxypropyl]amino]-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 20697286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).