azetidin-1-yl-[(3S,5S)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]methanone;azetidin-1-yl-[(3R,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]methanone

C58H64F2N14O12S2 — CID 158582445

About azetidin-1-yl-[(3S,5S)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]methanone;azetidin-1-yl-[(3R,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]methanone

azetidin-1-yl-[(3S,5S)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]methanone;azetidin-1-yl-[(3R,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]methanone (PubChem CID 158582445) has the molecular formula C58H64F2N14O12S2 and a molecular weight of 1251.37 g/mol. Its IUPAC name is azetidin-1-yl-[(3S,5S)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]methanone;azetidin-1-yl-[(3R,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]methanone.

Molecular Properties

• Compound Name: azetidin-1-yl-[(3S,5S)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]methanone;azetidin-1-yl-[(3R,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]methanone
• PubChem CID: 158582445
• Molecular Formula: C58H64F2N14O12S2
• Molecular Weight: 1251.37 g/mol
• Exact Mass: 1250.42
• IUPAC Name: azetidin-1-yl-[(3S,5S)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]methanone;azetidin-1-yl-[(3R,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]methanone
• SMILES: COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N3CCC3)CN(c3ncc(F)cn3)C2)nnc1-c1ccc(C)o1.COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@H]2C[C@H](C(=O)N3CCC3)CN(c3ncc(F)cn3)C2)nnc1-c1ccc(C)o1
• InChI: InChI=1S/2C29H32FN7O6S/c2*1-18-8-9-24(43-18)27-34-33-25(37(27)26-22(41-2)6-4-7-23(26)42-3)17-44(39,40)21-12-19(28(38)35-10-5-11-35)15-36(16-21)29-31-13-20(30)14-32-29/h2*4,6-9,13-14,19,21H,5,10-12,15-17H2,1-3H3/t2*19-,21-/m10/s1
• InChIKey: HTKNPLJQPSUNEW-OTXRKKOMSA-N
• XLogP: 5.65
• TPSA: 291.56 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1251.37
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[(3S,5S)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]methanone;azetidin-1-yl-[(3R,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]methanone?

The IUPAC name of azetidin-1-yl-[(3S,5S)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]methanone;azetidin-1-yl-[(3R,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]methanone (CID 158582445) is azetidin-1-yl-[(3S,5S)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]methanone;azetidin-1-yl-[(3R,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]methanone.

What is the SMILES notation for azetidin-1-yl-[(3S,5S)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]methanone;azetidin-1-yl-[(3R,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]methanone?

The canonical SMILES for azetidin-1-yl-[(3S,5S)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]methanone;azetidin-1-yl-[(3R,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]methanone is COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N3CCC3)CN(c3ncc(F)cn3)C2)nnc1-c1ccc(C)o1.COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@H]2C[C@H](C(=O)N3CCC3)CN(c3ncc(F)cn3)C2)nnc1-c1ccc(C)o1.

What is the InChIKey of azetidin-1-yl-[(3S,5S)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]methanone;azetidin-1-yl-[(3R,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]methanone?

The InChIKey is HTKNPLJQPSUNEW-OTXRKKOMSA-N. The full InChI is InChI=1S/2C29H32FN7O6S/c2*1-18-8-9-24(43-18)27-34-33-25(37(27)26-22(41-2)6-4-7-23(26)42-3)17-44(39,40)21-12-19(28(38)35-10-5-11-35)15-36(16-21)29-31-13-20(30)14-32-29/h2*4,6-9,13-14,19,21H,5,10-12,15-17H2,1-3H3/t2*19-,21-/m10/s1.

What are the key properties of azetidin-1-yl-[(3S,5S)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]methanone;azetidin-1-yl-[(3R,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]methanone?

azetidin-1-yl-[(3S,5S)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]methanone;azetidin-1-yl-[(3R,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]methanone has a molecular weight of 1251.37 g/mol, XLogP of 5.65, 18 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for azetidin-1-yl-[(3S,5S)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]methanone;azetidin-1-yl-[(3R,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]methanone is sourced from PubChem (CID 158582445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).