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3-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-[N-[(2S)-2-hydroxypropanoyl]-S-methylsulfonimidoyl]phenyl]-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide

C23H21F4N5O5S — CID 171072064

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-[N-[(2S)-2-hydroxypropanoyl]-S-methylsulfonimidoyl]phenyl]-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILESCc1nc(F)ccc1Oc1nnc(C(F)(F)F)c(C)c1C(=O)Nc1cccc([S@@](C)(=O)=NC(=O)[C@H](C)O)c1
InChIInChI=1S/C23H21F4N5O5S/c1-11-18(21(35)29-14-6-5-7-15(10-14)38(4,36)32-20(34)13(3)33)22(31-30-19(11)23(25,26)27)37-16-8-9-17(24)28-12(16)2/h5-10,13,33H,1-4H3,(H,29,35)/t13-,38+/m0/s1
InChIKeyFUJJDKQKCITDHN-VZRGVZONSA-N
MW555.51 g/mol
LogP4.06
Rot. Bonds6

About 3-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-[N-[(2S)-2-hydroxypropanoyl]-S-methylsulfonimidoyl]phenyl]-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide

3-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-[N-[(2S)-2-hydroxypropanoyl]-S-methylsulfonimidoyl]phenyl]-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 171072064) has the molecular formula C23H21F4N5O5S and a molecular weight of 555.51 g/mol. Its IUPAC name is 3-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-[N-[(2S)-2-hydroxypropanoyl]-S-methylsulfonimidoyl]phenyl]-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

Compound Name3-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-[N-[(2S)-2-hydroxypropanoyl]-S-methylsulfonimidoyl]phenyl]-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide
PubChem CID171072064
Molecular FormulaC23H21F4N5O5S
Molecular Weight555.51 g/mol
Exact Mass555.12
IUPAC Name3-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-[N-[(2S)-2-hydroxypropanoyl]-S-methylsulfonimidoyl]phenyl]-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILESCc1nc(F)ccc1Oc1nnc(C(F)(F)F)c(C)c1C(=O)Nc1cccc([S@@](C)(=O)=NC(=O)[C@H](C)O)c1
InChIInChI=1S/C23H21F4N5O5S/c1-11-18(21(35)29-14-6-5-7-15(10-14)38(4,36)32-20(34)13(3)33)22(31-30-19(11)23(25,26)27)37-16-8-9-17(24)28-12(16)2/h5-10,13,33H,1-4H3,(H,29,35)/t13-,38+/m0/s1
InChIKeyFUJJDKQKCITDHN-VZRGVZONSA-N
XLogP4.06
TPSA143.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.51
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-[N-[(2S)-2-hydroxypropanoyl]-S-methylsulfonimidoyl]phenyl]-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide?
The IUPAC name of 3-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-[N-[(2S)-2-hydroxypropanoyl]-S-methylsulfonimidoyl]phenyl]-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 171072064) is 3-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-[N-[(2S)-2-hydroxypropanoyl]-S-methylsulfonimidoyl]phenyl]-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide.
What is the SMILES notation for 3-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-[N-[(2S)-2-hydroxypropanoyl]-S-methylsulfonimidoyl]phenyl]-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide?
The canonical SMILES for 3-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-[N-[(2S)-2-hydroxypropanoyl]-S-methylsulfonimidoyl]phenyl]-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide is Cc1nc(F)ccc1Oc1nnc(C(F)(F)F)c(C)c1C(=O)Nc1cccc([S@@](C)(=O)=NC(=O)[C@H](C)O)c1.
What is the InChIKey of 3-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-[N-[(2S)-2-hydroxypropanoyl]-S-methylsulfonimidoyl]phenyl]-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide?
The InChIKey is FUJJDKQKCITDHN-VZRGVZONSA-N. The full InChI is InChI=1S/C23H21F4N5O5S/c1-11-18(21(35)29-14-6-5-7-15(10-14)38(4,36)32-20(34)13(3)33)22(31-30-19(11)23(25,26)27)37-16-8-9-17(24)28-12(16)2/h5-10,13,33H,1-4H3,(H,29,35)/t13-,38+/m0/s1.
What are the key properties of 3-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-[N-[(2S)-2-hydroxypropanoyl]-S-methylsulfonimidoyl]phenyl]-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide?
3-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-[N-[(2S)-2-hydroxypropanoyl]-S-methylsulfonimidoyl]phenyl]-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 555.51 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-[N-[(2S)-2-hydroxypropanoyl]-S-methylsulfonimidoyl]phenyl]-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 171072064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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