(3S,5R)-5-[[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol

C24H22F3N7O4S — CID 146958857

About (3S,5R)-5-[[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol

(3S,5R)-5-[[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol (PubChem CID 146958857) has the molecular formula C24H22F3N7O4S and a molecular weight of 561.55 g/mol. Its IUPAC name is (3S,5R)-5-[[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol.

Molecular Properties

• Compound Name: (3S,5R)-5-[[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol
• PubChem CID: 146958857
• Molecular Formula: C24H22F3N7O4S
• Molecular Weight: 561.55 g/mol
• Exact Mass: 561.14
• IUPAC Name: (3S,5R)-5-[[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol
• SMILES: COc1cccc(-c2nnc(CS(=O)(=O)[C@@H]3C[C@H](O)CN(c4ncc(F)cn4)C3)n2-c2c(F)cccc2F)n1
• InChI: InChI=1S/C24H22F3N7O4S/c1-38-21-7-3-6-19(30-21)23-32-31-20(34(23)22-17(26)4-2-5-18(22)27)13-39(36,37)16-8-15(35)11-33(12-16)24-28-9-14(25)10-29-24/h2-7,9-10,15-16,35H,8,11-13H2,1H3/t15-,16+/m0/s1
• InChIKey: AKELQBUJJOAZQD-JKSUJKDBSA-N
• XLogP: 2.10
• TPSA: 136.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.55
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-[[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol?

The IUPAC name of (3S,5R)-5-[[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol (CID 146958857) is (3S,5R)-5-[[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol.

What is the SMILES notation for (3S,5R)-5-[[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol?

The canonical SMILES for (3S,5R)-5-[[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol is COc1cccc(-c2nnc(CS(=O)(=O)[C@@H]3C[C@H](O)CN(c4ncc(F)cn4)C3)n2-c2c(F)cccc2F)n1.

What is the InChIKey of (3S,5R)-5-[[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol?

The InChIKey is AKELQBUJJOAZQD-JKSUJKDBSA-N. The full InChI is InChI=1S/C24H22F3N7O4S/c1-38-21-7-3-6-19(30-21)23-32-31-20(34(23)22-17(26)4-2-5-18(22)27)13-39(36,37)16-8-15(35)11-33(12-16)24-28-9-14(25)10-29-24/h2-7,9-10,15-16,35H,8,11-13H2,1H3/t15-,16+/m0/s1.

What are the key properties of (3S,5R)-5-[[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol?

(3S,5R)-5-[[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol has a molecular weight of 561.55 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-5-[[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol is sourced from PubChem (CID 146958857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).