1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid

C25H26ClF3N4O4S — CID 90003445

IUPAC1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid
SMILESCOC(=O)C1=C(CN2CC(F)(F)CC2C(=O)O)NC(c2nc(C(C)(C)C)cs2)=NC1c1ccc(F)cc1Cl
InChIInChI=1S/C25H26ClF3N4O4S/c1-24(2,3)17-10-38-21(31-17)20-30-15(9-33-11-25(28,29)8-16(33)22(34)35)18(23(36)37-4)19(32-20)13-6-5-12(27)7-14(13)26/h5-7,10,16,19H,8-9,11H2,1-4H3,(H,30,32)(H,34,35)
InChIKeyHERSUZSZPIMJSZ-UHFFFAOYSA-N
MW571.02 g/mol
LogP4.55
Rot. Bonds6

About 1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid

1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid (PubChem CID 90003445) has the molecular formula C25H26ClF3N4O4S and a molecular weight of 571.02 g/mol. Its IUPAC name is 1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid
PubChem CID90003445
Molecular FormulaC25H26ClF3N4O4S
Molecular Weight571.02 g/mol
Exact Mass570.13
IUPAC Name1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid
SMILESCOC(=O)C1=C(CN2CC(F)(F)CC2C(=O)O)NC(c2nc(C(C)(C)C)cs2)=NC1c1ccc(F)cc1Cl
InChIInChI=1S/C25H26ClF3N4O4S/c1-24(2,3)17-10-38-21(31-17)20-30-15(9-33-11-25(28,29)8-16(33)22(34)35)18(23(36)37-4)19(32-20)13-6-5-12(27)7-14(13)26/h5-7,10,16,19H,8-9,11H2,1-4H3,(H,30,32)(H,34,35)
InChIKeyHERSUZSZPIMJSZ-UHFFFAOYSA-N
XLogP4.55
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.02
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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
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)-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-[[(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
(6S)-5-[[4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 134345203
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
4-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
CID 73295971
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
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
(3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid;methanesulfonic acid
CID 135325988
3-[(3aS,6aR)-1-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethylpropanoic acid
CID 163283915
3-[(3aR,6aR)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethylpropanoic acid
CID 167404551

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid (CID 90003445) is 1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid is COC(=O)C1=C(CN2CC(F)(F)CC2C(=O)O)NC(c2nc(C(C)(C)C)cs2)=NC1c1ccc(F)cc1Cl.
What is the InChIKey of 1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid?
The InChIKey is HERSUZSZPIMJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N4O4S/c1-24(2,3)17-10-38-21(31-17)20-30-15(9-33-11-25(28,29)8-16(33)22(34)35)18(23(36)37-4)19(32-20)13-6-5-12(27)7-14(13)26/h5-7,10,16,19H,8-9,11H2,1-4H3,(H,30,32)(H,34,35).
What are the key properties of 1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid?
1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid has a molecular weight of 571.02 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid is sourced from PubChem (CID 90003445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).