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

C25H27F2N5O3S — CID 163394331

IUPACethyl (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
SMILESCCOC(=O)C1=C(CN2CC[C@@]3(F)C(=O)NC[C@H]3C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C
InChIInChI=1S/C25H27F2N5O3S/c1-3-35-23(33)19-18(13-32-9-7-25(27)15(12-32)11-29-24(25)34)30-21(22-28-8-10-36-22)31-20(19)16-5-4-6-17(26)14(16)2/h4-6,8,10,15,20H,3,7,9,11-13H2,1-2H3,(H,29,34)(H,30,31)/t15-,20-,25-/m0/s1
InChIKeyCGXOWHFQXIXYAZ-SOJACNMYSA-N
MW515.59 g/mol
LogP2.66
Rot. Bonds6

About 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

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 (PubChem CID 163394331) has the molecular formula C25H27F2N5O3S and a molecular weight of 515.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID163394331
Molecular FormulaC25H27F2N5O3S
Molecular Weight515.59 g/mol
Exact Mass515.18
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C(CN2CC[C@@]3(F)C(=O)NC[C@H]3C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C
InChIInChI=1S/C25H27F2N5O3S/c1-3-35-23(33)19-18(13-32-9-7-25(27)15(12-32)11-29-24(25)34)30-21(22-28-8-10-36-22)31-20(19)16-5-4-6-17(26)14(16)2/h4-6,8,10,15,20H,3,7,9,11-13H2,1-2H3,(H,29,34)(H,30,31)/t15-,20-,25-/m0/s1
InChIKeyCGXOWHFQXIXYAZ-SOJACNMYSA-N
XLogP2.66
TPSA95.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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]methyl]cyclobutane-1-carboxylic acid
CID 163394287
3-[[(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]methyl]benzoic acid
CID 167108440
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]methyl]-2-methylbenzoic acid
CID 163394271
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
(E)-3-[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]phenyl]prop-2-enoic acid
CID 163394233
ethyl (4S)-6-[[(3aR,7aR)-3a-hydroxy-7a-methyl-1-oxo-3,4,6,7-tetrahydro-2H-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 167108202
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
CID 159277065
CID 159277065
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(CN2CC[C@@]3(F)C(=O)NC[C@H]3C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C.
What is the InChIKey of 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?
The InChIKey is CGXOWHFQXIXYAZ-SOJACNMYSA-N. The full InChI is InChI=1S/C25H27F2N5O3S/c1-3-35-23(33)19-18(13-32-9-7-25(27)15(12-32)11-29-24(25)34)30-21(22-28-8-10-36-22)31-20(19)16-5-4-6-17(26)14(16)2/h4-6,8,10,15,20H,3,7,9,11-13H2,1-2H3,(H,29,34)(H,30,31)/t15-,20-,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 515.59 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163394331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).