3-[(2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid

C19H24F2N4O4S — CID 155028643

IUPAC3-[(2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid
SMILESCCOC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(C)CC(=O)O)NC(c2nccs2)=NC1
InChIInChI=1S/C19H24F2N4O4S/c1-3-29-18(28)12-8-23-16(17-22-4-5-30-17)24-13(12)9-25-10-19(20,21)7-14(25)11(2)6-15(26)27/h4-5,11,14H,3,6-10H2,1-2H3,(H,23,24)(H,26,27)/t11?,14-/m0/s1
InChIKeyUTXNCTITEHXXCQ-IAXJKZSUSA-N
MW442.49 g/mol
LogP2.13
Rot. Bonds8

About 3-[(2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid

3-[(2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid (PubChem CID 155028643) has the molecular formula C19H24F2N4O4S and a molecular weight of 442.49 g/mol. Its IUPAC name is 3-[(2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid.

Molecular Properties

Compound Name3-[(2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid
PubChem CID155028643
Molecular FormulaC19H24F2N4O4S
Molecular Weight442.49 g/mol
Exact Mass442.15
IUPAC Name3-[(2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid
SMILESCCOC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(C)CC(=O)O)NC(c2nccs2)=NC1
InChIInChI=1S/C19H24F2N4O4S/c1-3-29-18(28)12-8-23-16(17-22-4-5-30-17)24-13(12)9-25-10-19(20,21)7-14(25)11(2)6-15(26)27/h4-5,11,14H,3,6-10H2,1-2H3,(H,23,24)(H,26,27)/t11?,14-/m0/s1
InChIKeyUTXNCTITEHXXCQ-IAXJKZSUSA-N
XLogP2.13
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[(2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[5-Ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-2-carboxylic acid
CID 123626015
(2S)-1-[[4-cyclopentyl-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid
CID 124195781
1-[[4-Cyclopentyl-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid
CID 124198972
(1R)-2-[[4-cyclopentyl-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluorocyclopentane-1-carboxylic acid
CID 139322715
(2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-2-carboxylic acid
CID 144585305
4-[2,2-Difluoropropyl-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]amino]-3-methylbutanoic acid
CID 144847248
3-[1-[[5-Ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid
CID 144847285
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
3-[(2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid
CID 144847302
3-[1-[[5-Ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoic acid
CID 144847304
5,5-Difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperidine-3-carboxylic acid
CID 146182552
1-[[5-Ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid
CID 155028592

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid?
The IUPAC name of 3-[(2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid (CID 155028643) is 3-[(2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid.
What is the SMILES notation for 3-[(2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid?
The canonical SMILES for 3-[(2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid is CCOC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(C)CC(=O)O)NC(c2nccs2)=NC1.
What is the InChIKey of 3-[(2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid?
The InChIKey is UTXNCTITEHXXCQ-IAXJKZSUSA-N. The full InChI is InChI=1S/C19H24F2N4O4S/c1-3-29-18(28)12-8-23-16(17-22-4-5-30-17)24-13(12)9-25-10-19(20,21)7-14(25)11(2)6-15(26)27/h4-5,11,14H,3,6-10H2,1-2H3,(H,23,24)(H,26,27)/t11?,14-/m0/s1.
What are the key properties of 3-[(2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid?
3-[(2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid has a molecular weight of 442.49 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid is sourced from PubChem (CID 155028643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).