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

C15H16F2N4O5S — CID 156774339

IUPAC2-[(2S,4S)-2-(difluoromethoxymethyl)-4-(1-methyl-6-oxopyridazin-3-yl)oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESCn1nc(O[C@H]2C[C@@H](COC(F)F)N(c3ncc(C(=O)O)s3)C2)ccc1=O
InChIInChI=1S/C15H16F2N4O5S/c1-20-12(22)3-2-11(19-20)26-9-4-8(7-25-14(16)17)21(6-9)15-18-5-10(27-15)13(23)24/h2-3,5,8-9,14H,4,6-7H2,1H3,(H,23,24)/t8-,9-/m0/s1
InChIKeyBIANGGKQEQJROB-IUCAKERBSA-N
MW402.38 g/mol
LogP1.20
Rot. Bonds7

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

2-[(2S,4S)-2-(difluoromethoxymethyl)-4-(1-methyl-6-oxopyridazin-3-yl)oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 156774339) has the molecular formula C15H16F2N4O5S and a molecular weight of 402.38 g/mol. Its IUPAC name is 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-(1-methyl-6-oxopyridazin-3-yl)oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2S,4S)-2-(difluoromethoxymethyl)-4-(1-methyl-6-oxopyridazin-3-yl)oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID156774339
Molecular FormulaC15H16F2N4O5S
Molecular Weight402.38 g/mol
Exact Mass402.08
IUPAC Name2-[(2S,4S)-2-(difluoromethoxymethyl)-4-(1-methyl-6-oxopyridazin-3-yl)oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESCn1nc(O[C@H]2C[C@@H](COC(F)F)N(c3ncc(C(=O)O)s3)C2)ccc1=O
InChIInChI=1S/C15H16F2N4O5S/c1-20-12(22)3-2-11(19-20)26-9-4-8(7-25-14(16)17)21(6-9)15-18-5-10(27-15)13(23)24/h2-3,5,8-9,14H,4,6-7H2,1H3,(H,23,24)/t8-,9-/m0/s1
InChIKeyBIANGGKQEQJROB-IUCAKERBSA-N
XLogP1.20
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-(1-methyl-6-oxopyridazin-3-yl)oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
CID 156774429
methyl 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-hydroxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
CID 156774464

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-(1-methyl-6-oxopyridazin-3-yl)oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-(1-methyl-6-oxopyridazin-3-yl)oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid (CID 156774339) is 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-(1-methyl-6-oxopyridazin-3-yl)oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-(1-methyl-6-oxopyridazin-3-yl)oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-(1-methyl-6-oxopyridazin-3-yl)oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid is Cn1nc(O[C@H]2C[C@@H](COC(F)F)N(c3ncc(C(=O)O)s3)C2)ccc1=O.
What is the InChIKey of 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-(1-methyl-6-oxopyridazin-3-yl)oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is BIANGGKQEQJROB-IUCAKERBSA-N. The full InChI is InChI=1S/C15H16F2N4O5S/c1-20-12(22)3-2-11(19-20)26-9-4-8(7-25-14(16)17)21(6-9)15-18-5-10(27-15)13(23)24/h2-3,5,8-9,14H,4,6-7H2,1H3,(H,23,24)/t8-,9-/m0/s1.
What are the key properties of 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-(1-methyl-6-oxopyridazin-3-yl)oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid?
2-[(2S,4S)-2-(difluoromethoxymethyl)-4-(1-methyl-6-oxopyridazin-3-yl)oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 402.38 g/mol, XLogP of 1.20, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-(1-methyl-6-oxopyridazin-3-yl)oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 156774339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).