methyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-(1-methyl-6-oxopyridazin-3-yl)oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate

C16H18F2N4O5S — CID 156774429

IUPACmethyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-(1-methyl-6-oxopyridazin-3-yl)oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2C[C@@H](Oc3ccc(=O)n(C)n3)C[C@H]2COC(F)F)s1
InChIInChI=1S/C16H18F2N4O5S/c1-21-13(23)4-3-12(20-21)27-10-5-9(8-26-15(17)18)22(7-10)16-19-6-11(28-16)14(24)25-2/h3-4,6,9-10,15H,5,7-8H2,1-2H3/t9-,10-/m0/s1
InChIKeyGPLXKCUNWPVXHH-UWVGGRQHSA-N
MW416.41 g/mol
LogP1.29
Rot. Bonds7

About methyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-(1-methyl-6-oxopyridazin-3-yl)oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate

methyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-(1-methyl-6-oxopyridazin-3-yl)oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 156774429) has the molecular formula C16H18F2N4O5S and a molecular weight of 416.41 g/mol. Its IUPAC name is methyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-(1-methyl-6-oxopyridazin-3-yl)oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-(1-methyl-6-oxopyridazin-3-yl)oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID156774429
Molecular FormulaC16H18F2N4O5S
Molecular Weight416.41 g/mol
Exact Mass416.10
IUPAC Namemethyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-(1-methyl-6-oxopyridazin-3-yl)oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2C[C@@H](Oc3ccc(=O)n(C)n3)C[C@H]2COC(F)F)s1
InChIInChI=1S/C16H18F2N4O5S/c1-21-13(23)4-3-12(20-21)27-10-5-9(8-26-15(17)18)22(7-10)16-19-6-11(28-16)14(24)25-2/h3-4,6,9-10,15H,5,7-8H2,1-2H3/t9-,10-/m0/s1
InChIKeyGPLXKCUNWPVXHH-UWVGGRQHSA-N
XLogP1.29
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-(1-methyl-6-oxopyridazin-3-yl)oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-(1-methyl-6-oxopyridazin-3-yl)oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate (CID 156774429) is methyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-(1-methyl-6-oxopyridazin-3-yl)oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-(1-methyl-6-oxopyridazin-3-yl)oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-(1-methyl-6-oxopyridazin-3-yl)oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(N2C[C@@H](Oc3ccc(=O)n(C)n3)C[C@H]2COC(F)F)s1.
What is the InChIKey of methyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-(1-methyl-6-oxopyridazin-3-yl)oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is GPLXKCUNWPVXHH-UWVGGRQHSA-N. The full InChI is InChI=1S/C16H18F2N4O5S/c1-21-13(23)4-3-12(20-21)27-10-5-9(8-26-15(17)18)22(7-10)16-19-6-11(28-16)14(24)25-2/h3-4,6,9-10,15H,5,7-8H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of methyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-(1-methyl-6-oxopyridazin-3-yl)oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate?
methyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-(1-methyl-6-oxopyridazin-3-yl)oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 416.41 g/mol, XLogP of 1.29, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-(1-methyl-6-oxopyridazin-3-yl)oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 156774429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).