3-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoyl]propyl acetate

C25H24ClF3N6O4S2 — CID 155380430

About 3-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoyl]propyl acetate

3-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoyl]propyl acetate (PubChem CID 155380430) has the molecular formula C25H24ClF3N6O4S2 and a molecular weight of 629.09 g/mol. Its IUPAC name is 3-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoyl]propyl acetate.

Molecular Properties

• Compound Name: 3-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoyl]propyl acetate
• PubChem CID: 155380430
• Molecular Formula: C25H24ClF3N6O4S2
• Molecular Weight: 629.09 g/mol
• Exact Mass: 628.09
• IUPAC Name: 3-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoyl]propyl acetate
• SMILES: CC(=O)OCCCS(=O)(=O)N[C@H]1CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1
• InChI: InChI=1S/C25H24ClF3N6O4S2/c1-14(36)39-8-2-10-41(37,38)33-16-12-20-21(19-5-7-35(32-19)25(28)29)22(17-4-3-15(27)11-18(17)26)31-23(34(20)13-16)24-30-6-9-40-24/h3-7,9,11,16,22,25,33H,2,8,10,12-13H2,1H3/t16-,22-/m0/s1
• InChIKey: NIXDWOZUZOFMSY-AOMKIAJQSA-N
• XLogP: 4.39
• TPSA: 118.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.09
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoyl]propyl acetate?

The IUPAC name of 3-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoyl]propyl acetate (CID 155380430) is 3-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoyl]propyl acetate.

What is the SMILES notation for 3-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoyl]propyl acetate?

The canonical SMILES for 3-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoyl]propyl acetate is CC(=O)OCCCS(=O)(=O)N[C@H]1CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1.

What is the InChIKey of 3-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoyl]propyl acetate?

The InChIKey is NIXDWOZUZOFMSY-AOMKIAJQSA-N. The full InChI is InChI=1S/C25H24ClF3N6O4S2/c1-14(36)39-8-2-10-41(37,38)33-16-12-20-21(19-5-7-35(32-19)25(28)29)22(17-4-3-15(27)11-18(17)26)31-23(34(20)13-16)24-30-6-9-40-24/h3-7,9,11,16,22,25,33H,2,8,10,12-13H2,1H3/t16-,22-/m0/s1.

What are the key properties of 3-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoyl]propyl acetate?

3-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoyl]propyl acetate has a molecular weight of 629.09 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoyl]propyl acetate is sourced from PubChem (CID 155380430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).