(1R)-2-[[4-cyclopentyl-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluorocyclopentane-1-carboxylic acid

C22H27F2N3O4S — CID 139322715

IUPAC(1R)-2-[[4-cyclopentyl-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluorocyclopentane-1-carboxylic acid
SMILESCCOC(=O)C1=C(CC2CC(F)(F)C[C@H]2C(=O)O)NC(c2nccs2)=NC1C1CCCC1
InChIInChI=1S/C22H27F2N3O4S/c1-2-31-21(30)16-15(9-13-10-22(23,24)11-14(13)20(28)29)26-18(19-25-7-8-32-19)27-17(16)12-5-3-4-6-12/h7-8,12-14,17H,2-6,9-11H2,1H3,(H,26,27)(H,28,29)/t13?,14-,17?/m1/s1
InChIKeyDWSBNXXRINYTMY-XOYHFGRZSA-N
MW467.54 g/mol
LogP4.01
Rot. Bonds7

About (1R)-2-[[4-cyclopentyl-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluorocyclopentane-1-carboxylic acid

(1R)-2-[[4-cyclopentyl-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluorocyclopentane-1-carboxylic acid (PubChem CID 139322715) has the molecular formula C22H27F2N3O4S and a molecular weight of 467.54 g/mol. Its IUPAC name is (1R)-2-[[4-cyclopentyl-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluorocyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-2-[[4-cyclopentyl-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluorocyclopentane-1-carboxylic acid
PubChem CID139322715
Molecular FormulaC22H27F2N3O4S
Molecular Weight467.54 g/mol
Exact Mass467.17
IUPAC Name(1R)-2-[[4-cyclopentyl-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluorocyclopentane-1-carboxylic acid
SMILESCCOC(=O)C1=C(CC2CC(F)(F)C[C@H]2C(=O)O)NC(c2nccs2)=NC1C1CCCC1
InChIInChI=1S/C22H27F2N3O4S/c1-2-31-21(30)16-15(9-13-10-22(23,24)11-14(13)20(28)29)26-18(19-25-7-8-32-19)27-17(16)12-5-3-4-6-12/h7-8,12-14,17H,2-6,9-11H2,1H3,(H,26,27)(H,28,29)/t13?,14-,17?/m1/s1
InChIKeyDWSBNXXRINYTMY-XOYHFGRZSA-N
XLogP4.01
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R)-2-[[4-cyclopentyl-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluorocyclopentane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-[[4-cyclopentyl-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluorocyclopentane-1-carboxylic acid?
The IUPAC name of (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) is (1R)-2-[[4-cyclopentyl-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluorocyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R)-2-[[4-cyclopentyl-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluorocyclopentane-1-carboxylic acid?
The canonical SMILES for (1R)-2-[[4-cyclopentyl-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluorocyclopentane-1-carboxylic acid is CCOC(=O)C1=C(CC2CC(F)(F)C[C@H]2C(=O)O)NC(c2nccs2)=NC1C1CCCC1.
What is the InChIKey of (1R)-2-[[4-cyclopentyl-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluorocyclopentane-1-carboxylic acid?
The InChIKey is DWSBNXXRINYTMY-XOYHFGRZSA-N. The full InChI is InChI=1S/C22H27F2N3O4S/c1-2-31-21(30)16-15(9-13-10-22(23,24)11-14(13)20(28)29)26-18(19-25-7-8-32-19)27-17(16)12-5-3-4-6-12/h7-8,12-14,17H,2-6,9-11H2,1H3,(H,26,27)(H,28,29)/t13?,14-,17?/m1/s1.
What are the key properties of (1R)-2-[[4-cyclopentyl-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluorocyclopentane-1-carboxylic acid?
(1R)-2-[[4-cyclopentyl-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluorocyclopentane-1-carboxylic acid has a molecular weight of 467.54 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[[4-cyclopentyl-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluorocyclopentane-1-carboxylic acid is sourced from PubChem (CID 139322715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).