(4R)-6-[[(5R)-5-carboxy-3,3-difluoropiperidin-1-yl]methyl]-4-(2-chloro-3-fluoro-4-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C22H19ClF3N4O4S- — CID 150359690

IUPAC(4R)-6-[[(5R)-5-carboxy-3,3-difluoropiperidin-1-yl]methyl]-4-(2-chloro-3-fluoro-4-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCc1ccc([C@@H]2N=C(c3nccs3)NC(CN3C[C@H](C(=O)O)CC(F)(F)C3)=C2C(=O)[O-])c(Cl)c1F
InChIInChI=1S/C22H20ClF3N4O4S/c1-10-2-3-12(15(23)16(10)24)17-14(21(33)34)13(28-18(29-17)19-27-4-5-35-19)8-30-7-11(20(31)32)6-22(25,26)9-30/h2-5,11,17H,6-9H2,1H3,(H,28,29)(H,31,32)(H,33,34)/p-1/t11-,17+/m1/s1
InChIKeyGVLKSKDNSZAZOU-DIFFPNOSSA-M
MW527.93 g/mol
LogP2.38
Rot. Bonds6

About (4R)-6-[[(5R)-5-carboxy-3,3-difluoropiperidin-1-yl]methyl]-4-(2-chloro-3-fluoro-4-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

(4R)-6-[[(5R)-5-carboxy-3,3-difluoropiperidin-1-yl]methyl]-4-(2-chloro-3-fluoro-4-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 150359690) has the molecular formula C22H19ClF3N4O4S- and a molecular weight of 527.93 g/mol. Its IUPAC name is (4R)-6-[[(5R)-5-carboxy-3,3-difluoropiperidin-1-yl]methyl]-4-(2-chloro-3-fluoro-4-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name(4R)-6-[[(5R)-5-carboxy-3,3-difluoropiperidin-1-yl]methyl]-4-(2-chloro-3-fluoro-4-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID150359690
Molecular FormulaC22H19ClF3N4O4S-
Molecular Weight527.93 g/mol
Exact Mass527.08
IUPAC Name(4R)-6-[[(5R)-5-carboxy-3,3-difluoropiperidin-1-yl]methyl]-4-(2-chloro-3-fluoro-4-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCc1ccc([C@@H]2N=C(c3nccs3)NC(CN3C[C@H](C(=O)O)CC(F)(F)C3)=C2C(=O)[O-])c(Cl)c1F
InChIInChI=1S/C22H20ClF3N4O4S/c1-10-2-3-12(15(23)16(10)24)17-14(21(33)34)13(28-18(29-17)19-27-4-5-35-19)8-30-7-11(20(31)32)6-22(25,26)9-30/h2-5,11,17H,6-9H2,1H3,(H,28,29)(H,31,32)(H,33,34)/p-1/t11-,17+/m1/s1
InChIKeyGVLKSKDNSZAZOU-DIFFPNOSSA-M
XLogP2.38
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.93
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4R)-6-[[(5R)-5-carboxy-3,3-difluoropiperidin-1-yl]methyl]-4-(2-chloro-3-fluoro-4-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(4-methyl-1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-3-carboxylic acid
CID 90003216
ethyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[(3,3-difluoroazetidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 134533986
1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidine-3-carboxylic acid;1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidine-3-carboxylic acid;1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidine-3-carboxylic acid;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[(3,3-difluoroazetidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 160863120
(2S)-1-[[(4R)-4-(4-chloro-2-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid
CID 73330981
1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid
CID 144585310
(E)-3-[1-[[4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]prop-2-enoic acid
CID 164838970
(E)-3-[(3R)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]prop-2-enoic acid
CID 153412193
2-[[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]methyl-methylamino]acetic acid
CID 142350743
1-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-2-carboxylic acid;ethane
CID 144585298
1-[[4-(2-chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid
CID 137126270
(4R)-6-[[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl]-4-(3-chloro-4-fluoro-2-methylphenyl)-2-(4-fluorothiophen-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 150184898
(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid
CID 73331132

Frequently Asked Questions

What is the IUPAC name of (4R)-6-[[(5R)-5-carboxy-3,3-difluoropiperidin-1-yl]methyl]-4-(2-chloro-3-fluoro-4-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of (4R)-6-[[(5R)-5-carboxy-3,3-difluoropiperidin-1-yl]methyl]-4-(2-chloro-3-fluoro-4-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 150359690) is (4R)-6-[[(5R)-5-carboxy-3,3-difluoropiperidin-1-yl]methyl]-4-(2-chloro-3-fluoro-4-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for (4R)-6-[[(5R)-5-carboxy-3,3-difluoropiperidin-1-yl]methyl]-4-(2-chloro-3-fluoro-4-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for (4R)-6-[[(5R)-5-carboxy-3,3-difluoropiperidin-1-yl]methyl]-4-(2-chloro-3-fluoro-4-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is Cc1ccc([C@@H]2N=C(c3nccs3)NC(CN3C[C@H](C(=O)O)CC(F)(F)C3)=C2C(=O)[O-])c(Cl)c1F.
What is the InChIKey of (4R)-6-[[(5R)-5-carboxy-3,3-difluoropiperidin-1-yl]methyl]-4-(2-chloro-3-fluoro-4-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is GVLKSKDNSZAZOU-DIFFPNOSSA-M. The full InChI is InChI=1S/C22H20ClF3N4O4S/c1-10-2-3-12(15(23)16(10)24)17-14(21(33)34)13(28-18(29-17)19-27-4-5-35-19)8-30-7-11(20(31)32)6-22(25,26)9-30/h2-5,11,17H,6-9H2,1H3,(H,28,29)(H,31,32)(H,33,34)/p-1/t11-,17+/m1/s1.
What are the key properties of (4R)-6-[[(5R)-5-carboxy-3,3-difluoropiperidin-1-yl]methyl]-4-(2-chloro-3-fluoro-4-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
(4R)-6-[[(5R)-5-carboxy-3,3-difluoropiperidin-1-yl]methyl]-4-(2-chloro-3-fluoro-4-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 527.93 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-[[(5R)-5-carboxy-3,3-difluoropiperidin-1-yl]methyl]-4-(2-chloro-3-fluoro-4-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 150359690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).