8-[[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoylamino]bicyclo[3.2.1]octan-3-ol

C22H27F2N7O3S2 — CID 155382937

About 8-[[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoylamino]bicyclo[3.2.1]octan-3-ol

8-[[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoylamino]bicyclo[3.2.1]octan-3-ol (PubChem CID 155382937) has the molecular formula C22H27F2N7O3S2 and a molecular weight of 539.63 g/mol. Its IUPAC name is 8-[[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoylamino]bicyclo[3.2.1]octan-3-ol.

Molecular Properties

• Compound Name: 8-[[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoylamino]bicyclo[3.2.1]octan-3-ol
• PubChem CID: 155382937
• Molecular Formula: C22H27F2N7O3S2
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.16
• IUPAC Name: 8-[[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoylamino]bicyclo[3.2.1]octan-3-ol
• SMILES: O=S(=O)(NC1CC2=C(c3ccn(C(F)F)n3)CN=C(c3nccs3)N2C1)NC1C2CCC1CC(O)C2
• InChI: InChI=1S/C22H27F2N7O3S2/c23-22(24)31-5-3-17(27-31)16-10-26-20(21-25-4-6-35-21)30-11-14(9-18(16)30)28-36(33,34)29-19-12-1-2-13(19)8-15(32)7-12/h3-6,12-15,19,22,28-29,32H,1-2,7-11H2
• InChIKey: XOIMSGSRLYJKCS-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 124.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoylamino]bicyclo[3.2.1]octan-3-ol?

The IUPAC name of 8-[[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoylamino]bicyclo[3.2.1]octan-3-ol (CID 155382937) is 8-[[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoylamino]bicyclo[3.2.1]octan-3-ol.

What is the SMILES notation for 8-[[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoylamino]bicyclo[3.2.1]octan-3-ol?

The canonical SMILES for 8-[[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoylamino]bicyclo[3.2.1]octan-3-ol is O=S(=O)(NC1CC2=C(c3ccn(C(F)F)n3)CN=C(c3nccs3)N2C1)NC1C2CCC1CC(O)C2.

What is the InChIKey of 8-[[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoylamino]bicyclo[3.2.1]octan-3-ol?

The InChIKey is XOIMSGSRLYJKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N7O3S2/c23-22(24)31-5-3-17(27-31)16-10-26-20(21-25-4-6-35-21)30-11-14(9-18(16)30)28-36(33,34)29-19-12-1-2-13(19)8-15(32)7-12/h3-6,12-15,19,22,28-29,32H,1-2,7-11H2.

What are the key properties of 8-[[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoylamino]bicyclo[3.2.1]octan-3-ol?

8-[[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoylamino]bicyclo[3.2.1]octan-3-ol has a molecular weight of 539.63 g/mol, XLogP of 1.95, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoylamino]bicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 155382937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).