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

C34H35F2N5O5S — CID 163394271

About 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

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 (PubChem CID 163394271) has the molecular formula C34H35F2N5O5S and a molecular weight of 663.75 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 163394271
• Molecular Formula: C34H35F2N5O5S
• Molecular Weight: 663.75 g/mol
• Exact Mass: 663.23
• IUPAC Name: 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
• SMILES: CCOC(=O)C1=C(CN2CC[C@]3(F)C(=O)N(Cc4ccc(C(=O)O)c(C)c4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C
• InChI: InChI=1S/C34H35F2N5O5S/c1-4-46-32(44)27-26(38-29(30-37-11-13-47-30)39-28(27)24-6-5-7-25(35)20(24)3)18-40-12-10-34(36)22(16-40)17-41(33(34)45)15-21-8-9-23(31(42)43)19(2)14-21/h5-9,11,13-14,22,28H,4,10,12,15-18H2,1-3H3,(H,38,39)(H,42,43)/t22-,28-,34+/m0/s1
• InChIKey: QHWBSZKXYHZKIY-JXWWNXESSA-N
• XLogP: 4.58
• TPSA: 124.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.75
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)C1=C(CN2CC[C@]3(F)C(=O)N(Cc4ccc(C(=O)O)c(C)c4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C.

What is the InChIKey of 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?

The InChIKey is QHWBSZKXYHZKIY-JXWWNXESSA-N. The full InChI is InChI=1S/C34H35F2N5O5S/c1-4-46-32(44)27-26(38-29(30-37-11-13-47-30)39-28(27)24-6-5-7-25(35)20(24)3)18-40-12-10-34(36)22(16-40)17-41(33(34)45)15-21-8-9-23(31(42)43)19(2)14-21/h5-9,11,13-14,22,28H,4,10,12,15-18H2,1-3H3,(H,38,39)(H,42,43)/t22-,28-,34+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 663.75 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 163394271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).