(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

C23H23BrF3N5O4 — CID 118102920

IUPAC(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
SMILESCCOC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(=O)O)NC(c2nccn2C)=NC1c1ccc(F)cc1Br
InChIInChI=1S/C23H23BrF3N5O4/c1-3-36-22(35)17-15(10-32-11-23(26,27)9-16(32)21(33)34)29-19(20-28-6-7-31(20)2)30-18(17)13-5-4-12(25)8-14(13)24/h4-8,16,18H,3,9-11H2,1-2H3,(H,29,30)(H,33,34)/t16-,18?/m0/s1
InChIKeyMPDUNNRLPKJSHX-ATNAJCNCSA-N
MW570.37 g/mol
LogP3.02
Rot. Bonds7

About (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

(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 (PubChem CID 118102920) has the molecular formula C23H23BrF3N5O4 and a molecular weight of 570.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118102920
Molecular FormulaC23H23BrF3N5O4
Molecular Weight570.37 g/mol
Exact Mass569.09
IUPAC Name(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
SMILESCCOC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(=O)O)NC(c2nccn2C)=NC1c1ccc(F)cc1Br
InChIInChI=1S/C23H23BrF3N5O4/c1-3-36-22(35)17-15(10-32-11-23(26,27)9-16(32)21(33)34)29-19(20-28-6-7-31(20)2)30-18(17)13-5-4-12(25)8-14(13)24/h4-8,16,18H,3,9-11H2,1-2H3,(H,29,30)(H,33,34)/t16-,18?/m0/s1
InChIKeyMPDUNNRLPKJSHX-ATNAJCNCSA-N
XLogP3.02
TPSA109.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.37
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

ethyl 4-(2-bromo-4-fluorophenyl)-2-(1-methylimidazol-2-yl)-6-(morpholin-4-ylmethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 46853439
4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
CID 152831139
ethyl 4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 118102659
(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
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
ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-(2,3-dihydro-1,3-thiazol-2-ylcarbamoyl)-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 163706333
(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid;(2S,4S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-methylidenepyrrolidine-2-carboxylic acid
CID 160979749
3-[1-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoic acid
CID 118102882
methyl 4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-carbamoyl-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 118102779
ethyl 6-[(2-carbamoyl-4,4-difluoropyrrolidin-1-yl)methyl]-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 144847266
ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(methylsulfonylcarbamoyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(1,3-thiazol-2-ylcarbamoyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-methoxycarbonylpyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 159365034
4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-1,4-thiazinane-3-carboxylic acid
CID 118102931

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(=O)O)NC(c2nccn2C)=NC1c1ccc(F)cc1Br.
What is the InChIKey of (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?
The InChIKey is MPDUNNRLPKJSHX-ATNAJCNCSA-N. The full InChI is InChI=1S/C23H23BrF3N5O4/c1-3-36-22(35)17-15(10-32-11-23(26,27)9-16(32)21(33)34)29-19(20-28-6-7-31(20)2)30-18(17)13-5-4-12(25)8-14(13)24/h4-8,16,18H,3,9-11H2,1-2H3,(H,29,30)(H,33,34)/t16-,18?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 570.37 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118102920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).