4-[4-[[4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-5,6a-dihydro-3aH-pyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethyl-4-oxobutanoic acid

C28H28F4N6O5S — CID 167215156

IUPAC4-[4-[[4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-5,6a-dihydro-3aH-pyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethyl-4-oxobutanoic acid
SMILESCOC(=O)C1=C(CN2CC(F)(F)C3C2C=NN3C(=O)CC(C)(C)C(=O)O)NC(c2nccs2)=NC1c1ccc(F)c(F)c1C
InChIInChI=1S/C28H28F4N6O5S/c1-13-14(5-6-15(29)20(13)30)21-19(25(40)43-4)16(35-23(36-21)24-33-7-8-44-24)11-37-12-28(31,32)22-17(37)10-34-38(22)18(39)9-27(2,3)26(41)42/h5-8,10,17,21-22H,9,11-12H2,1-4H3,(H,35,36)(H,41,42)
InChIKeyKINNJRYAEXLCST-UHFFFAOYSA-N
MW636.63 g/mol
LogP3.26
Rot. Bonds8

About 4-[4-[[4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-5,6a-dihydro-3aH-pyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethyl-4-oxobutanoic acid

4-[4-[[4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-5,6a-dihydro-3aH-pyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 167215156) has the molecular formula C28H28F4N6O5S and a molecular weight of 636.63 g/mol. Its IUPAC name is 4-[4-[[4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-5,6a-dihydro-3aH-pyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[[4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-5,6a-dihydro-3aH-pyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID167215156
Molecular FormulaC28H28F4N6O5S
Molecular Weight636.63 g/mol
Exact Mass636.18
IUPAC Name4-[4-[[4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-5,6a-dihydro-3aH-pyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethyl-4-oxobutanoic acid
SMILESCOC(=O)C1=C(CN2CC(F)(F)C3C2C=NN3C(=O)CC(C)(C)C(=O)O)NC(c2nccs2)=NC1c1ccc(F)c(F)c1C
InChIInChI=1S/C28H28F4N6O5S/c1-13-14(5-6-15(29)20(13)30)21-19(25(40)43-4)16(35-23(36-21)24-33-7-8-44-24)11-37-12-28(31,32)22-17(37)10-34-38(22)18(39)9-27(2,3)26(41)42/h5-8,10,17,21-22H,9,11-12H2,1-4H3,(H,35,36)(H,41,42)
InChIKeyKINNJRYAEXLCST-UHFFFAOYSA-N
XLogP3.26
TPSA136.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.63
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[4-[[4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-5,6a-dihydro-3aH-pyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethyl-4-oxobutanoic acid with MolForge

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Related Compounds

4-[(3aS,6aS)-4-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3,3-difluoro-2,2-dimethylbutanoic acid
CID 170855521
(3S)-4-[(3aS,6aS)-4-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3-fluoro-2,2-dimethylbutanoic acid
CID 170855454
4-[(3aS,6aR)-4-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2,2-dimethylbutanoic acid
CID 167404559
(3S)-4-[(3aS,6aS)-6,6-difluoro-4-[[(4S)-4-(3-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3-fluoro-2,2-dimethylbutanoic acid
CID 170855601
(3R)-4-[(3aR,6aR)-4-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3-hydroxy-2,2-dimethylbutanoic acid
CID 175771660
4-[1-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-5-methyl-3a,5,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-2,2-dimethylbutanoic acid
CID 175706843
(2S)-4-[cyclopropyl(ethyl)carbamoyl]-1-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-2-carboxylic acid
CID 137382803
4-[(3aR,6aS)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-2-methyl-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethylbutanoic acid
CID 167404625
(2R)-3-[(3aS,6aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2-hydroxy-2-methylpropanoic acid
CID 175771738
(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
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
4-[(3aS,6aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-difluoro-2,2-dimethylbutanoic acid
CID 170855448

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-5,6a-dihydro-3aH-pyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[4-[[4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-5,6a-dihydro-3aH-pyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethyl-4-oxobutanoic acid (CID 167215156) is 4-[4-[[4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-5,6a-dihydro-3aH-pyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[[4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-5,6a-dihydro-3aH-pyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[[4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-5,6a-dihydro-3aH-pyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethyl-4-oxobutanoic acid is COC(=O)C1=C(CN2CC(F)(F)C3C2C=NN3C(=O)CC(C)(C)C(=O)O)NC(c2nccs2)=NC1c1ccc(F)c(F)c1C.
What is the InChIKey of 4-[4-[[4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-5,6a-dihydro-3aH-pyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is KINNJRYAEXLCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F4N6O5S/c1-13-14(5-6-15(29)20(13)30)21-19(25(40)43-4)16(35-23(36-21)24-33-7-8-44-24)11-37-12-28(31,32)22-17(37)10-34-38(22)18(39)9-27(2,3)26(41)42/h5-8,10,17,21-22H,9,11-12H2,1-4H3,(H,35,36)(H,41,42).
What are the key properties of 4-[4-[[4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-5,6a-dihydro-3aH-pyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethyl-4-oxobutanoic acid?
4-[4-[[4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-5,6a-dihydro-3aH-pyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 636.63 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-5,6a-dihydro-3aH-pyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 167215156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).