(4S)-6-[[(8aS)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid

C30H34FN7O5S2 — CID 174157674

About (4S)-6-[[(8aS)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid

(4S)-6-[[(8aS)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid (PubChem CID 174157674) has the molecular formula C30H34FN7O5S2 and a molecular weight of 655.78 g/mol. Its IUPAC name is (4S)-6-[[(8aS)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: (4S)-6-[[(8aS)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid
• PubChem CID: 174157674
• Molecular Formula: C30H34FN7O5S2
• Molecular Weight: 655.78 g/mol
• Exact Mass: 655.20
• IUPAC Name: (4S)-6-[[(8aS)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid
• SMILES: Cc1c(F)cccc1[C@@H]1N=C(c2nccs2)NC(CN2CCN3C(=O)N(C45CC(N6CCCS6(=O)=O)(C4)C5)C[C@@H]3C2)=C1C(=O)O
• InChI: InChI=1S/C30H34FN7O5S2/c1-18-20(4-2-5-21(18)31)24-23(27(39)40)22(33-25(34-24)26-32-6-10-44-26)14-35-8-9-36-19(12-35)13-37(28(36)41)29-15-30(16-29,17-29)38-7-3-11-45(38,42)43/h2,4-6,10,19,24H,3,7-9,11-17H2,1H3,(H,33,34)(H,39,40)/t19-,24-,29?,30?/m0/s1
• InChIKey: JRYBGAGRSGADQK-GLHGGCIKSA-N
• XLogP: 2.15
• TPSA: 138.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.78
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S)-6-[[(8aS)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?

The IUPAC name of (4S)-6-[[(8aS)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid (CID 174157674) is (4S)-6-[[(8aS)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid.

What is the SMILES notation for (4S)-6-[[(8aS)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?

The canonical SMILES for (4S)-6-[[(8aS)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid is Cc1c(F)cccc1[C@@H]1N=C(c2nccs2)NC(CN2CCN3C(=O)N(C45CC(N6CCCS6(=O)=O)(C4)C5)C[C@@H]3C2)=C1C(=O)O.

What is the InChIKey of (4S)-6-[[(8aS)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?

The InChIKey is JRYBGAGRSGADQK-GLHGGCIKSA-N. The full InChI is InChI=1S/C30H34FN7O5S2/c1-18-20(4-2-5-21(18)31)24-23(27(39)40)22(33-25(34-24)26-32-6-10-44-26)14-35-8-9-36-19(12-35)13-37(28(36)41)29-15-30(16-29,17-29)38-7-3-11-45(38,42)43/h2,4-6,10,19,24H,3,7-9,11-17H2,1H3,(H,33,34)(H,39,40)/t19-,24-,29?,30?/m0/s1.

What are the key properties of (4S)-6-[[(8aS)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?

(4S)-6-[[(8aS)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid has a molecular weight of 655.78 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-[[(8aS)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 174157674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).