(3R,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol

C24H26FN7O5S2 — CID 159376099

About (3R,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol

(3R,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol (PubChem CID 159376099) has the molecular formula C24H26FN7O5S2 and a molecular weight of 575.65 g/mol. Its IUPAC name is (3R,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol.

Molecular Properties

• Compound Name: (3R,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol
• PubChem CID: 159376099
• Molecular Formula: C24H26FN7O5S2
• Molecular Weight: 575.65 g/mol
• Exact Mass: 575.14
• IUPAC Name: (3R,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol
• SMILES: COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H]2C[C@@H](O)CN(c3ncc(F)cn3)C2)nnc1-c1nc(C)cs1
• InChI: InChI=1S/C24H26FN7O5S2/c1-14-12-38-23(28-14)22-30-29-20(32(22)21-18(36-2)5-4-6-19(21)37-3)13-39(34,35)17-7-16(33)10-31(11-17)24-26-8-15(25)9-27-24/h4-6,8-9,12,16-17,33H,7,10-11,13H2,1-3H3/t16-,17-/m1/s1
• InChIKey: DUMHWOGCSIUZRR-IAGOWNOFSA-N
• XLogP: 2.20
• TPSA: 145.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.65
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol?

The IUPAC name of (3R,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol (CID 159376099) is (3R,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol.

What is the SMILES notation for (3R,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol?

The canonical SMILES for (3R,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol is COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H]2C[C@@H](O)CN(c3ncc(F)cn3)C2)nnc1-c1nc(C)cs1.

What is the InChIKey of (3R,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol?

The InChIKey is DUMHWOGCSIUZRR-IAGOWNOFSA-N. The full InChI is InChI=1S/C24H26FN7O5S2/c1-14-12-38-23(28-14)22-30-29-20(32(22)21-18(36-2)5-4-6-19(21)37-3)13-39(34,35)17-7-16(33)10-31(11-17)24-26-8-15(25)9-27-24/h4-6,8-9,12,16-17,33H,7,10-11,13H2,1-3H3/t16-,17-/m1/s1.

What are the key properties of (3R,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol?

(3R,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol has a molecular weight of 575.65 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol is sourced from PubChem (CID 159376099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).