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

C32H30ClF2N5O5S — CID 163394289

About 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

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 (PubChem CID 163394289) has the molecular formula C32H30ClF2N5O5S and a molecular weight of 670.14 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 163394289
• Molecular Formula: C32H30ClF2N5O5S
• Molecular Weight: 670.14 g/mol
• Exact Mass: 669.16
• IUPAC Name: 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
• SMILES: CCOC(=O)C1=C(CN2CC[C@@]3(F)C(=O)N(c4ccc(C(=O)O)cc4Cl)C[C@H]3C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C
• InChI: InChI=1S/C32H30ClF2N5O5S/c1-3-45-30(43)25-23(37-27(28-36-10-12-46-28)38-26(25)20-5-4-6-22(34)17(20)2)16-39-11-9-32(35)19(14-39)15-40(31(32)44)24-8-7-18(29(41)42)13-21(24)33/h4-8,10,12-13,19,26H,3,9,11,14-16H2,1-2H3,(H,37,38)(H,41,42)/t19-,26+,32+/m1/s1
• InChIKey: NFTSWRBQJAGRON-FZADTRDJSA-N
• XLogP: 4.93
• TPSA: 124.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.14
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)C1=C(CN2CC[C@@]3(F)C(=O)N(c4ccc(C(=O)O)cc4Cl)C[C@H]3C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C.

What is the InChIKey of 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?

The InChIKey is NFTSWRBQJAGRON-FZADTRDJSA-N. The full InChI is InChI=1S/C32H30ClF2N5O5S/c1-3-45-30(43)25-23(37-27(28-36-10-12-46-28)38-26(25)20-5-4-6-22(34)17(20)2)16-39-11-9-32(35)19(14-39)15-40(31(32)44)24-8-7-18(29(41)42)13-21(24)33/h4-8,10,12-13,19,26H,3,9,11,14-16H2,1-2H3,(H,37,38)(H,41,42)/t19-,26+,32+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 670.14 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 163394289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).