(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-(hydroxymethyl)pyridazin-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

C20H20F5N3O4 — CID 166160354

IUPAC(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-(hydroxymethyl)pyridazin-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)Nc3cnnc(CO)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C20H20F5N3O4/c1-9-14(12-4-5-13(21)15(22)16(12)31-3)17(32-19(9,2)20(23,24)25)18(30)27-10-6-11(8-29)28-26-7-10/h4-7,9,14,17,29H,8H2,1-3H3,(H,27,28,30)/t9-,14-,17+,19+/m0/s1
InChIKeyXOHVHIREASKEHV-IUWPEGGASA-N
MW461.39 g/mol
LogP3.33
Rot. Bonds5

About (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-(hydroxymethyl)pyridazin-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-(hydroxymethyl)pyridazin-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 166160354) has the molecular formula C20H20F5N3O4 and a molecular weight of 461.39 g/mol. Its IUPAC name is (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-(hydroxymethyl)pyridazin-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-(hydroxymethyl)pyridazin-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID166160354
Molecular FormulaC20H20F5N3O4
Molecular Weight461.39 g/mol
Exact Mass461.14
IUPAC Name(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-(hydroxymethyl)pyridazin-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)Nc3cnnc(CO)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C20H20F5N3O4/c1-9-14(12-4-5-13(21)15(22)16(12)31-3)17(32-19(9,2)20(23,24)25)18(30)27-10-6-11(8-29)28-26-7-10/h4-7,9,14,17,29H,8H2,1-3H3,(H,27,28,30)/t9-,14-,17+,19+/m0/s1
InChIKeyXOHVHIREASKEHV-IUWPEGGASA-N
XLogP3.33
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-(hydroxymethyl)pyridazin-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-(hydroxymethyl)pyridazin-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The IUPAC name of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-(hydroxymethyl)pyridazin-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (CID 166160354) is (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-(hydroxymethyl)pyridazin-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-(hydroxymethyl)pyridazin-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The canonical SMILES for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-(hydroxymethyl)pyridazin-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is COc1c([C@H]2[C@H](C(=O)Nc3cnnc(CO)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F.
What is the InChIKey of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-(hydroxymethyl)pyridazin-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The InChIKey is XOHVHIREASKEHV-IUWPEGGASA-N. The full InChI is InChI=1S/C20H20F5N3O4/c1-9-14(12-4-5-13(21)15(22)16(12)31-3)17(32-19(9,2)20(23,24)25)18(30)27-10-6-11(8-29)28-26-7-10/h4-7,9,14,17,29H,8H2,1-3H3,(H,27,28,30)/t9-,14-,17+,19+/m0/s1.
What are the key properties of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-(hydroxymethyl)pyridazin-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-(hydroxymethyl)pyridazin-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 461.39 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-(hydroxymethyl)pyridazin-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 166160354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).