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

C33H33F2N5O5S — CID 167108440

About 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

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 (PubChem CID 167108440) has the molecular formula C33H33F2N5O5S and a molecular weight of 649.72 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 167108440
• Molecular Formula: C33H33F2N5O5S
• Molecular Weight: 649.72 g/mol
• Exact Mass: 649.22
• IUPAC Name: 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
• SMILES: CCOC(=O)C1=C(CN2CC[C@]3(F)C(=O)N(Cc4cccc(C(=O)O)c4)CC3C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C
• InChI: InChI=1S/C33H33F2N5O5S/c1-3-45-31(43)26-25(37-28(29-36-11-13-46-29)38-27(26)23-8-5-9-24(34)19(23)2)18-39-12-10-33(35)22(16-39)17-40(32(33)44)15-20-6-4-7-21(14-20)30(41)42/h4-9,11,13-14,22,27H,3,10,12,15-18H2,1-2H3,(H,37,38)(H,41,42)/t22?,27-,33+/m0/s1
• InChIKey: WVPUQPNFCCDGAE-RSQVMYSZSA-N
• XLogP: 4.27
• TPSA: 124.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.72
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)C1=C(CN2CC[C@]3(F)C(=O)N(Cc4cccc(C(=O)O)c4)CC3C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C.

What is the InChIKey of 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?

The InChIKey is WVPUQPNFCCDGAE-RSQVMYSZSA-N. The full InChI is InChI=1S/C33H33F2N5O5S/c1-3-45-31(43)26-25(37-28(29-36-11-13-46-29)38-27(26)23-8-5-9-24(34)19(23)2)18-39-12-10-33(35)22(16-39)17-40(32(33)44)15-20-6-4-7-21(14-20)30(41)42/h4-9,11,13-14,22,27H,3,10,12,15-18H2,1-2H3,(H,37,38)(H,41,42)/t22?,27-,33+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 649.72 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 167108440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).