4-[(3aR,7aR)-5-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]benzoic acid

C32H32FN5O5S — CID 175260950

IUPAC4-[(3aR,7aR)-5-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]benzoic acid
SMILESCCOC(=O)C1=C(CN2CC[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C[C@H]3C2)NC(c2nccs2)=NC1c1cccc(F)c1C
InChIInChI=1S/C32H32FN5O5S/c1-3-43-32(42)26-25(35-28(29-34-12-14-44-29)36-27(26)22-5-4-6-24(33)18(22)2)17-37-13-11-23-20(15-37)16-38(30(23)39)21-9-7-19(8-10-21)31(40)41/h4-10,12,14,20,23,27H,3,11,13,15-17H2,1-2H3,(H,35,36)(H,40,41)/t20-,23-,27?/m1/s1
InChIKeyRPAKUBSHYUYHNL-LRUAEPSQSA-N
MW617.70 g/mol
LogP4.18
Rot. Bonds8

About 4-[(3aR,7aR)-5-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]benzoic acid

4-[(3aR,7aR)-5-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]benzoic acid (PubChem CID 175260950) has the molecular formula C32H32FN5O5S and a molecular weight of 617.70 g/mol. Its IUPAC name is 4-[(3aR,7aR)-5-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3aR,7aR)-5-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]benzoic acid
PubChem CID175260950
Molecular FormulaC32H32FN5O5S
Molecular Weight617.70 g/mol
Exact Mass617.21
IUPAC Name4-[(3aR,7aR)-5-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]benzoic acid
SMILESCCOC(=O)C1=C(CN2CC[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C[C@H]3C2)NC(c2nccs2)=NC1c1cccc(F)c1C
InChIInChI=1S/C32H32FN5O5S/c1-3-43-32(42)26-25(35-28(29-34-12-14-44-29)36-27(26)22-5-4-6-24(33)18(22)2)17-37-13-11-23-20(15-37)16-38(30(23)39)21-9-7-19(8-10-21)31(40)41/h4-10,12,14,20,23,27H,3,11,13,15-17H2,1-2H3,(H,35,36)(H,40,41)/t20-,23-,27?/m1/s1
InChIKeyRPAKUBSHYUYHNL-LRUAEPSQSA-N
XLogP4.18
TPSA124.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.70
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[(3aR,7aR)-5-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]benzoic acid with MolForge

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Related Compounds

6-[(3aS,7aS)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carboxylic acid
CID 163394395
4-[(3aS,7aS)-5-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-methylbenzoic acid
CID 163394292
4-[7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]benzoic acid
CID 154953743
3-[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-5-fluorobenzoic acid
CID 163394177
(4S)-6-[[2-(4-butan-2-ylphenyl)-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde
CID 167108411
4-[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-cyclopropylbenzoic acid
CID 163394180
4-[(3aR,7aS)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-3-chlorobenzoic acid
CID 163394289
ethyl (4S)-6-[[(3aS,7aS)-7a-fluoro-1-oxo-2,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 163394331
3-[7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid
CID 146555106
4-[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-propan-2-ylbenzoic acid
CID 163394273
ethyl (4S)-6-[[(3aR,7aS)-3a-hydroxy-1-oxo-2-propan-2-yl-4,6,7,7a-tetrahydro-3H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 167108198
2-[1-[4-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-1-carbonyl]piperidin-4-yl]-2-methylpropanoic acid
CID 175129177

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,7aR)-5-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]benzoic acid?
The IUPAC name of 4-[(3aR,7aR)-5-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]benzoic acid (CID 175260950) is 4-[(3aR,7aR)-5-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]benzoic acid.
What is the SMILES notation for 4-[(3aR,7aR)-5-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]benzoic acid?
The canonical SMILES for 4-[(3aR,7aR)-5-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]benzoic acid is CCOC(=O)C1=C(CN2CC[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C[C@H]3C2)NC(c2nccs2)=NC1c1cccc(F)c1C.
What is the InChIKey of 4-[(3aR,7aR)-5-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]benzoic acid?
The InChIKey is RPAKUBSHYUYHNL-LRUAEPSQSA-N. The full InChI is InChI=1S/C32H32FN5O5S/c1-3-43-32(42)26-25(35-28(29-34-12-14-44-29)36-27(26)22-5-4-6-24(33)18(22)2)17-37-13-11-23-20(15-37)16-38(30(23)39)21-9-7-19(8-10-21)31(40)41/h4-10,12,14,20,23,27H,3,11,13,15-17H2,1-2H3,(H,35,36)(H,40,41)/t20-,23-,27?/m1/s1.
What are the key properties of 4-[(3aR,7aR)-5-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]benzoic acid?
4-[(3aR,7aR)-5-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]benzoic acid has a molecular weight of 617.70 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,7aR)-5-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]benzoic acid is sourced from PubChem (CID 175260950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).