(4S)-6-[[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)-4-methyl-2-(5-methyl-1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylic acid

C22H21F3N4O4S — CID 121299965

IUPAC(4S)-6-[[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)-4-methyl-2-(5-methyl-1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylic acid
SMILESCc1cnc(C2=N[C@@](C)(c3ccc(F)cc3)C(C(=O)O)=C(CN3CC(F)(F)C[C@H]3C(=O)O)N2)s1
InChIInChI=1S/C22H21F3N4O4S/c1-11-8-26-18(34-11)17-27-14(9-29-10-22(24,25)7-15(29)19(30)31)16(20(32)33)21(2,28-17)12-3-5-13(23)6-4-12/h3-6,8,15H,7,9-10H2,1-2H3,(H,27,28)(H,30,31)(H,32,33)/t15-,21-/m0/s1
InChIKeyDFRDZHFADPZQLZ-BTYIYWSLSA-N
MW494.50 g/mol
LogP2.99
Rot. Bonds6

About (4S)-6-[[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)-4-methyl-2-(5-methyl-1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylic acid

(4S)-6-[[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)-4-methyl-2-(5-methyl-1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylic acid (PubChem CID 121299965) has the molecular formula C22H21F3N4O4S and a molecular weight of 494.50 g/mol. Its IUPAC name is (4S)-6-[[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)-4-methyl-2-(5-methyl-1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name(4S)-6-[[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)-4-methyl-2-(5-methyl-1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylic acid
PubChem CID121299965
Molecular FormulaC22H21F3N4O4S
Molecular Weight494.50 g/mol
Exact Mass494.12
IUPAC Name(4S)-6-[[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)-4-methyl-2-(5-methyl-1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylic acid
SMILESCc1cnc(C2=N[C@@](C)(c3ccc(F)cc3)C(C(=O)O)=C(CN3CC(F)(F)C[C@H]3C(=O)O)N2)s1
InChIInChI=1S/C22H21F3N4O4S/c1-11-8-26-18(34-11)17-27-14(9-29-10-22(24,25)7-15(29)19(30)31)16(20(32)33)21(2,28-17)12-3-5-13(23)6-4-12/h3-6,8,15H,7,9-10H2,1-2H3,(H,27,28)(H,30,31)(H,32,33)/t15-,21-/m0/s1
InChIKeyDFRDZHFADPZQLZ-BTYIYWSLSA-N
XLogP2.99
TPSA115.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4S)-6-[[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)-4-methyl-2-(5-methyl-1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylic acid with MolForge

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Related Compounds

(4S)-6-[[(2S)-4,4-difluoro-2-(methylsulfonylcarbamoyl)pyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylic acid
CID 121299964
(4S)-6-[[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylic acid
CID 121299920
(2S)-4,4-difluoro-1-[[4-(4-fluorophenyl)-5-methoxycarbonyloxy-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid
CID 121299923
(2S)-1-[[(4S)-4-(3,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid
CID 71767616
(2S)-1-[[2-(1-amino-3-oxoprop-1-enyl)-4-(4-fluorophenyl)-5-methoxycarbonyl-4-methyl-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid
CID 162545040
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
(2S,4S)-4-fluoro-1-[[(4S)-4-(4-fluorophenyl)-5-methoxycarbonyloxy-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid
CID 121300008
(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
(2S)-1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid
CID 118102920
ethyl (4R)-6-[[3,3-difluoro-4-(2-oxoethoxy)pyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate;methanol
CID 142350434
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
(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

Frequently Asked Questions

What is the IUPAC name of (4S)-6-[[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)-4-methyl-2-(5-methyl-1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of (4S)-6-[[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)-4-methyl-2-(5-methyl-1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylic acid (CID 121299965) is (4S)-6-[[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)-4-methyl-2-(5-methyl-1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for (4S)-6-[[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)-4-methyl-2-(5-methyl-1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for (4S)-6-[[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)-4-methyl-2-(5-methyl-1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylic acid is Cc1cnc(C2=N[C@@](C)(c3ccc(F)cc3)C(C(=O)O)=C(CN3CC(F)(F)C[C@H]3C(=O)O)N2)s1.
What is the InChIKey of (4S)-6-[[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)-4-methyl-2-(5-methyl-1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylic acid?
The InChIKey is DFRDZHFADPZQLZ-BTYIYWSLSA-N. The full InChI is InChI=1S/C22H21F3N4O4S/c1-11-8-26-18(34-11)17-27-14(9-29-10-22(24,25)7-15(29)19(30)31)16(20(32)33)21(2,28-17)12-3-5-13(23)6-4-12/h3-6,8,15H,7,9-10H2,1-2H3,(H,27,28)(H,30,31)(H,32,33)/t15-,21-/m0/s1.
What are the key properties of (4S)-6-[[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)-4-methyl-2-(5-methyl-1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylic acid?
(4S)-6-[[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)-4-methyl-2-(5-methyl-1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylic acid has a molecular weight of 494.50 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-[[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)-4-methyl-2-(5-methyl-1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 121299965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).