2-[(3S,5R)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-5-propan-2-yloxypiperidin-1-yl]-5-fluoropyrimidine

C28H32FN7O5S — CID 147072956

About 2-[(3S,5R)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-5-propan-2-yloxypiperidin-1-yl]-5-fluoropyrimidine

2-[(3S,5R)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-5-propan-2-yloxypiperidin-1-yl]-5-fluoropyrimidine (PubChem CID 147072956) has the molecular formula C28H32FN7O5S and a molecular weight of 597.67 g/mol. Its IUPAC name is 2-[(3S,5R)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-5-propan-2-yloxypiperidin-1-yl]-5-fluoropyrimidine.

Molecular Properties

• Compound Name: 2-[(3S,5R)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-5-propan-2-yloxypiperidin-1-yl]-5-fluoropyrimidine
• PubChem CID: 147072956
• Molecular Formula: C28H32FN7O5S
• Molecular Weight: 597.67 g/mol
• Exact Mass: 597.22
• IUPAC Name: 2-[(3S,5R)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-5-propan-2-yloxypiperidin-1-yl]-5-fluoropyrimidine
• SMILES: COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@H]2C[C@@H](OC(C)C)CN(c3ncc(F)cn3)C2)nnc1-c1cccnc1
• InChI: InChI=1S/C28H32FN7O5S/c1-18(2)41-21-11-22(16-35(15-21)28-31-13-20(29)14-32-28)42(37,38)17-25-33-34-27(19-7-6-10-30-12-19)36(25)26-23(39-3)8-5-9-24(26)40-4/h5-10,12-14,18,21-22H,11,15-17H2,1-4H3/t21-,22+/m1/s1
• InChIKey: BFKFOEUCBNGAFD-YADHBBJMSA-N
• XLogP: 3.26
• TPSA: 134.45 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.67
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-5-propan-2-yloxypiperidin-1-yl]-5-fluoropyrimidine?

The IUPAC name of 2-[(3S,5R)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-5-propan-2-yloxypiperidin-1-yl]-5-fluoropyrimidine (CID 147072956) is 2-[(3S,5R)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-5-propan-2-yloxypiperidin-1-yl]-5-fluoropyrimidine.

What is the SMILES notation for 2-[(3S,5R)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-5-propan-2-yloxypiperidin-1-yl]-5-fluoropyrimidine?

The canonical SMILES for 2-[(3S,5R)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-5-propan-2-yloxypiperidin-1-yl]-5-fluoropyrimidine is COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@H]2C[C@@H](OC(C)C)CN(c3ncc(F)cn3)C2)nnc1-c1cccnc1.

What is the InChIKey of 2-[(3S,5R)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-5-propan-2-yloxypiperidin-1-yl]-5-fluoropyrimidine?

The InChIKey is BFKFOEUCBNGAFD-YADHBBJMSA-N. The full InChI is InChI=1S/C28H32FN7O5S/c1-18(2)41-21-11-22(16-35(15-21)28-31-13-20(29)14-32-28)42(37,38)17-25-33-34-27(19-7-6-10-30-12-19)36(25)26-23(39-3)8-5-9-24(26)40-4/h5-10,12-14,18,21-22H,11,15-17H2,1-4H3/t21-,22+/m1/s1.

What are the key properties of 2-[(3S,5R)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-5-propan-2-yloxypiperidin-1-yl]-5-fluoropyrimidine?

2-[(3S,5R)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-5-propan-2-yloxypiperidin-1-yl]-5-fluoropyrimidine has a molecular weight of 597.67 g/mol, XLogP of 3.26, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,5R)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-5-propan-2-yloxypiperidin-1-yl]-5-fluoropyrimidine is sourced from PubChem (CID 147072956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).