N-[(3R)-6-[2-[3,3-difluoro-2-(hydroxymethyl)azetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-3-yl]methanesulfonamide

C20H20F4N4O4S — CID 165397315

About N-[(3R)-6-[2-[3,3-difluoro-2-(hydroxymethyl)azetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-3-yl]methanesulfonamide

N-[(3R)-6-[2-[3,3-difluoro-2-(hydroxymethyl)azetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-3-yl]methanesulfonamide (PubChem CID 165397315) has the molecular formula C20H20F4N4O4S and a molecular weight of 488.46 g/mol. Its IUPAC name is N-[(3R)-6-[2-[3,3-difluoro-2-(hydroxymethyl)azetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[(3R)-6-[2-[3,3-difluoro-2-(hydroxymethyl)azetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-3-yl]methanesulfonamide
• PubChem CID: 165397315
• Molecular Formula: C20H20F4N4O4S
• Molecular Weight: 488.46 g/mol
• Exact Mass: 488.11
• IUPAC Name: N-[(3R)-6-[2-[3,3-difluoro-2-(hydroxymethyl)azetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-3-yl]methanesulfonamide
• SMILES: CS(=O)(=O)N[C@H]1COc2cc(-c3nc(N4CC(F)(F)C4CO)nc4c3CCC4(F)F)ccc21
• InChI: InChI=1S/C20H20F4N4O4S/c1-33(30,31)27-13-8-32-14-6-10(2-3-11(13)14)16-12-4-5-19(21,22)17(12)26-18(25-16)28-9-20(23,24)15(28)7-29/h2-3,6,13,15,27,29H,4-5,7-9H2,1H3/t13-,15?/m0/s1
• InChIKey: AACLFOJIWCFAGT-CFMCSPIPSA-N
• XLogP: 1.98
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.46
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-6-[2-[3,3-difluoro-2-(hydroxymethyl)azetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-3-yl]methanesulfonamide?

The IUPAC name of N-[(3R)-6-[2-[3,3-difluoro-2-(hydroxymethyl)azetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-3-yl]methanesulfonamide (CID 165397315) is N-[(3R)-6-[2-[3,3-difluoro-2-(hydroxymethyl)azetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-3-yl]methanesulfonamide.

What is the SMILES notation for N-[(3R)-6-[2-[3,3-difluoro-2-(hydroxymethyl)azetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-3-yl]methanesulfonamide?

The canonical SMILES for N-[(3R)-6-[2-[3,3-difluoro-2-(hydroxymethyl)azetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-3-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1COc2cc(-c3nc(N4CC(F)(F)C4CO)nc4c3CCC4(F)F)ccc21.

What is the InChIKey of N-[(3R)-6-[2-[3,3-difluoro-2-(hydroxymethyl)azetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-3-yl]methanesulfonamide?

The InChIKey is AACLFOJIWCFAGT-CFMCSPIPSA-N. The full InChI is InChI=1S/C20H20F4N4O4S/c1-33(30,31)27-13-8-32-14-6-10(2-3-11(13)14)16-12-4-5-19(21,22)17(12)26-18(25-16)28-9-20(23,24)15(28)7-29/h2-3,6,13,15,27,29H,4-5,7-9H2,1H3/t13-,15?/m0/s1.

What are the key properties of N-[(3R)-6-[2-[3,3-difluoro-2-(hydroxymethyl)azetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-3-yl]methanesulfonamide?

N-[(3R)-6-[2-[3,3-difluoro-2-(hydroxymethyl)azetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-3-yl]methanesulfonamide has a molecular weight of 488.46 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-6-[2-[3,3-difluoro-2-(hydroxymethyl)azetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-3-yl]methanesulfonamide is sourced from PubChem (CID 165397315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).