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

C35H35F2N5O5S — CID 163394180

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]-2-cyclopropylbenzoic 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]-2-cyclopropylbenzoic acid (PubChem CID 163394180) has the molecular formula C35H35F2N5O5S and a molecular weight of 675.76 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]-2-cyclopropylbenzoic 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]-2-cyclopropylbenzoic acid
• PubChem CID: 163394180
• Molecular Formula: C35H35F2N5O5S
• Molecular Weight: 675.76 g/mol
• Exact Mass: 675.23
• 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]-2-cyclopropylbenzoic acid
• SMILES: CCOC(=O)C1=C(CN2CC[C@]3(F)C(=O)N(c4ccc(C(=O)O)c(C5CC5)c4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C
• InChI: InChI=1S/C35H35F2N5O5S/c1-3-47-33(45)28-27(39-30(31-38-12-14-48-31)40-29(28)23-5-4-6-26(36)19(23)2)18-41-13-11-35(37)21(16-41)17-42(34(35)46)22-9-10-24(32(43)44)25(15-22)20-7-8-20/h4-6,9-10,12,14-15,20-21,29H,3,7-8,11,13,16-18H2,1-2H3,(H,39,40)(H,43,44)/t21-,29-,35+/m0/s1
• InChIKey: XATFKRCEFNIPLW-YSKFDKHUSA-N
• XLogP: 5.15
• TPSA: 124.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.76
LogP ≤ 5	5.15
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]-2-cyclopropylbenzoic 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]-2-cyclopropylbenzoic acid (CID 163394180) 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]-2-cyclopropylbenzoic 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]-2-cyclopropylbenzoic 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]-2-cyclopropylbenzoic acid is CCOC(=O)C1=C(CN2CC[C@]3(F)C(=O)N(c4ccc(C(=O)O)c(C5CC5)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]-2-cyclopropylbenzoic acid?

The InChIKey is XATFKRCEFNIPLW-YSKFDKHUSA-N. The full InChI is InChI=1S/C35H35F2N5O5S/c1-3-47-33(45)28-27(39-30(31-38-12-14-48-31)40-29(28)23-5-4-6-26(36)19(23)2)18-41-13-11-35(37)21(16-41)17-42(34(35)46)22-9-10-24(32(43)44)25(15-22)20-7-8-20/h4-6,9-10,12,14-15,20-21,29H,3,7-8,11,13,16-18H2,1-2H3,(H,39,40)(H,43,44)/t21-,29-,35+/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]-2-cyclopropylbenzoic 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]-2-cyclopropylbenzoic acid has a molecular weight of 675.76 g/mol, XLogP of 5.15, 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]-2-cyclopropylbenzoic acid is sourced from PubChem (CID 163394180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).