N-[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-sulfonamide

C21H25F2N7O3S2 — CID 155382929

About N-[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-sulfonamide

N-[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-sulfonamide (PubChem CID 155382929) has the molecular formula C21H25F2N7O3S2 and a molecular weight of 525.61 g/mol. Its IUPAC name is N-[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-sulfonamide
• PubChem CID: 155382929
• Molecular Formula: C21H25F2N7O3S2
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.14
• IUPAC Name: N-[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-sulfonamide
• SMILES: O=S(=O)(NC1CC2=C(c3ccn(C(F)F)n3)CN=C(c3nccs3)N2C1)N1C2CCC1CC(O)C2
• InChI: InChI=1S/C21H25F2N7O3S2/c22-21(23)29-5-3-17(26-29)16-10-25-19(20-24-4-6-34-20)28-11-12(7-18(16)28)27-35(32,33)30-13-1-2-14(30)9-15(31)8-13/h3-6,12-15,21,27,31H,1-2,7-11H2
• InChIKey: HWNVOLSAKHFIEO-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 115.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-sulfonamide?

The IUPAC name of N-[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-sulfonamide (CID 155382929) is N-[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-sulfonamide.

What is the SMILES notation for N-[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-sulfonamide?

The canonical SMILES for N-[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-sulfonamide is O=S(=O)(NC1CC2=C(c3ccn(C(F)F)n3)CN=C(c3nccs3)N2C1)N1C2CCC1CC(O)C2.

What is the InChIKey of N-[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-sulfonamide?

The InChIKey is HWNVOLSAKHFIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N7O3S2/c22-21(23)29-5-3-17(26-29)16-10-25-19(20-24-4-6-34-20)28-11-12(7-18(16)28)27-35(32,33)30-13-1-2-14(30)9-15(31)8-13/h3-6,12-15,21,27,31H,1-2,7-11H2.

What are the key properties of N-[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-sulfonamide?

N-[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-sulfonamide has a molecular weight of 525.61 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-sulfonamide is sourced from PubChem (CID 155382929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).