ethyl (4S)-6-[(6,6-difluoro-1,2,3,3a,5,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl)methyl]-4-(2,3-difluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C23H23F4N5O2S — CID 175875155

IUPACethyl (4S)-6-[(6,6-difluoro-1,2,3,3a,5,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl)methyl]-4-(2,3-difluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CC(F)(F)C3NCCC32)NC(c2nccs2)=N[C@@H]1c1cccc(F)c1F
InChIInChI=1S/C23H23F4N5O2S/c1-2-34-22(33)16-14(10-32-11-23(26,27)19-15(32)6-7-28-19)30-20(21-29-8-9-35-21)31-18(16)12-4-3-5-13(24)17(12)25/h3-5,8-9,15,18-19,28H,2,6-7,10-11H2,1H3,(H,30,31)/t15?,18-,19?/m1/s1
InChIKeyLTNJZUXMUCJMEC-ZCDLSOSASA-N
MW509.53 g/mol
LogP3.01
Rot. Bonds6

About ethyl (4S)-6-[(6,6-difluoro-1,2,3,3a,5,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl)methyl]-4-(2,3-difluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

ethyl (4S)-6-[(6,6-difluoro-1,2,3,3a,5,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl)methyl]-4-(2,3-difluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 175875155) has the molecular formula C23H23F4N5O2S and a molecular weight of 509.53 g/mol. Its IUPAC name is ethyl (4S)-6-[(6,6-difluoro-1,2,3,3a,5,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl)methyl]-4-(2,3-difluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-[(6,6-difluoro-1,2,3,3a,5,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl)methyl]-4-(2,3-difluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID175875155
Molecular FormulaC23H23F4N5O2S
Molecular Weight509.53 g/mol
Exact Mass509.15
IUPAC Nameethyl (4S)-6-[(6,6-difluoro-1,2,3,3a,5,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl)methyl]-4-(2,3-difluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CC(F)(F)C3NCCC32)NC(c2nccs2)=N[C@@H]1c1cccc(F)c1F
InChIInChI=1S/C23H23F4N5O2S/c1-2-34-22(33)16-14(10-32-11-23(26,27)19-15(32)6-7-28-19)30-20(21-29-8-9-35-21)31-18(16)12-4-3-5-13(24)17(12)25/h3-5,8-9,15,18-19,28H,2,6-7,10-11H2,1H3,(H,30,31)/t15?,18-,19?/m1/s1
InChIKeyLTNJZUXMUCJMEC-ZCDLSOSASA-N
XLogP3.01
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.53
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl (4S)-6-[(6,6-difluoro-1,2,3,3a,5,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl)methyl]-4-(2,3-difluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (4S)-6-[[(3aS,6aR)-6,6-difluoro-1-methylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 167404538
ethyl 6-[(6,6-difluoro-3,3a,5,6a-tetrahydro-1H-pyrrolo[3,2-c][1,2]oxazol-4-yl)methyl]-4-(6-fluoro-2-methyl-3-pyridinyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 175211331
ethyl (4S)-6-[[(3aR,6aS)-6,6-difluoro-1-(2-oxo-2-prop-2-enoxyethyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 167404438
3-[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]cyclobutane-1-carboxylic acid
CID 163211504
(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
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
3-[4-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-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-methylpropanoic acid
CID 175215742
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
ethyl (4S)-6-[[(3aS,6aS)-3,3-difluoro-5-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 175214347
CID 159277065
CID 159277065
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
3-[(3aS,6aR)-1-[[4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-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 163284146

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[(6,6-difluoro-1,2,3,3a,5,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl)methyl]-4-(2,3-difluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-[(6,6-difluoro-1,2,3,3a,5,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl)methyl]-4-(2,3-difluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 175875155) is ethyl (4S)-6-[(6,6-difluoro-1,2,3,3a,5,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl)methyl]-4-(2,3-difluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-[(6,6-difluoro-1,2,3,3a,5,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl)methyl]-4-(2,3-difluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-[(6,6-difluoro-1,2,3,3a,5,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl)methyl]-4-(2,3-difluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CC(F)(F)C3NCCC32)NC(c2nccs2)=N[C@@H]1c1cccc(F)c1F.
What is the InChIKey of ethyl (4S)-6-[(6,6-difluoro-1,2,3,3a,5,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl)methyl]-4-(2,3-difluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is LTNJZUXMUCJMEC-ZCDLSOSASA-N. The full InChI is InChI=1S/C23H23F4N5O2S/c1-2-34-22(33)16-14(10-32-11-23(26,27)19-15(32)6-7-28-19)30-20(21-29-8-9-35-21)31-18(16)12-4-3-5-13(24)17(12)25/h3-5,8-9,15,18-19,28H,2,6-7,10-11H2,1H3,(H,30,31)/t15?,18-,19?/m1/s1.
What are the key properties of ethyl (4S)-6-[(6,6-difluoro-1,2,3,3a,5,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl)methyl]-4-(2,3-difluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
ethyl (4S)-6-[(6,6-difluoro-1,2,3,3a,5,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl)methyl]-4-(2,3-difluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 509.53 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-[(6,6-difluoro-1,2,3,3a,5,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl)methyl]-4-(2,3-difluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 175875155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).