N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide

C23H21F3N8O4S — CID 126569615

About N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide

N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide (PubChem CID 126569615) has the molecular formula C23H21F3N8O4S and a molecular weight of 562.53 g/mol. Its IUPAC name is N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide.

Molecular Properties

• Compound Name: N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide
• PubChem CID: 126569615
• Molecular Formula: C23H21F3N8O4S
• Molecular Weight: 562.53 g/mol
• Exact Mass: 562.14
• IUPAC Name: N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide
• SMILES: COc1cccc(-c2nnc(NS(=O)(=O)C3CC(O)CN(c4ncc(F)cn4)C3)n2-c2c(F)cccc2F)n1
• InChI: InChI=1S/C23H21F3N8O4S/c1-38-19-7-3-6-18(29-19)21-30-31-23(34(21)20-16(25)4-2-5-17(20)26)32-39(36,37)15-8-14(35)11-33(12-15)22-27-9-13(24)10-28-22/h2-7,9-10,14-15,35H,8,11-12H2,1H3,(H,31,32)
• InChIKey: QPQLNSKBQTVICJ-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 148.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.53
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide?

The IUPAC name of N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide (CID 126569615) is N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide.

What is the SMILES notation for N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide?

The canonical SMILES for N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)C3CC(O)CN(c4ncc(F)cn4)C3)n2-c2c(F)cccc2F)n1.

What is the InChIKey of N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide?

The InChIKey is QPQLNSKBQTVICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N8O4S/c1-38-19-7-3-6-18(29-19)21-30-31-23(34(21)20-16(25)4-2-5-17(20)26)32-39(36,37)15-8-14(35)11-33(12-15)22-27-9-13(24)10-28-22/h2-7,9-10,14-15,35H,8,11-12H2,1H3,(H,31,32).

What are the key properties of N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide?

N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide has a molecular weight of 562.53 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide is sourced from PubChem (CID 126569615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).