3-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]propanoic acid

C17H20F2N4O4S — CID 144847294

IUPAC3-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]propanoic acid
SMILESCOC(=O)C1=C(CN2CC(F)(F)CC2CCC(=O)O)NC(c2nccs2)=NC1
InChIInChI=1S/C17H20F2N4O4S/c1-27-16(26)11-7-21-14(15-20-4-5-28-15)22-12(11)8-23-9-17(18,19)6-10(23)2-3-13(24)25/h4-5,10H,2-3,6-9H2,1H3,(H,21,22)(H,24,25)
InChIKeyLJAKLCOIWVOOHT-UHFFFAOYSA-N
MW414.43 g/mol
LogP1.49
Rot. Bonds7

About 3-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]propanoic acid

3-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]propanoic acid (PubChem CID 144847294) has the molecular formula C17H20F2N4O4S and a molecular weight of 414.43 g/mol. Its IUPAC name is 3-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]propanoic acid
PubChem CID144847294
Molecular FormulaC17H20F2N4O4S
Molecular Weight414.43 g/mol
Exact Mass414.12
IUPAC Name3-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]propanoic acid
SMILESCOC(=O)C1=C(CN2CC(F)(F)CC2CCC(=O)O)NC(c2nccs2)=NC1
InChIInChI=1S/C17H20F2N4O4S/c1-27-16(26)11-7-21-14(15-20-4-5-28-15)22-12(11)8-23-9-17(18,19)6-10(23)2-3-13(24)25/h4-5,10H,2-3,6-9H2,1H3,(H,21,22)(H,24,25)
InChIKeyLJAKLCOIWVOOHT-UHFFFAOYSA-N
XLogP1.49
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]propanoic acid?
The IUPAC name of 3-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]propanoic acid (CID 144847294) is 3-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]propanoic acid?
The canonical SMILES for 3-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]propanoic acid is COC(=O)C1=C(CN2CC(F)(F)CC2CCC(=O)O)NC(c2nccs2)=NC1.
What is the InChIKey of 3-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]propanoic acid?
The InChIKey is LJAKLCOIWVOOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O4S/c1-27-16(26)11-7-21-14(15-20-4-5-28-15)22-12(11)8-23-9-17(18,19)6-10(23)2-3-13(24)25/h4-5,10H,2-3,6-9H2,1H3,(H,21,22)(H,24,25).
What are the key properties of 3-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]propanoic acid?
3-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]propanoic acid has a molecular weight of 414.43 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 144847294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).