(3S,5R)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide

C21H20F3N9O3S — CID 134541682

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

(3S,5R)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide (PubChem CID 134541682) has the molecular formula C21H20F3N9O3S and a molecular weight of 535.51 g/mol. Its IUPAC name is (3S,5R)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide.

Molecular Properties

• Compound Name: (3S,5R)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide
• PubChem CID: 134541682
• Molecular Formula: C21H20F3N9O3S
• Molecular Weight: 535.51 g/mol
• Exact Mass: 535.14
• IUPAC Name: (3S,5R)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide
• SMILES: Cn1ccc(-c2nnc(NS(=O)(=O)[C@H]3C[C@@H](O)CN(c4ncc(F)cn4)C3)n2-c2c(F)cccc2F)n1
• InChI: InChI=1S/C21H20F3N9O3S/c1-31-6-5-17(29-31)19-27-28-21(33(19)18-15(23)3-2-4-16(18)24)30-37(35,36)14-7-13(34)10-32(11-14)20-25-8-12(22)9-26-20/h2-6,8-9,13-14,34H,7,10-11H2,1H3,(H,28,30)/t13-,14+/m1/s1
• InChIKey: DCSONEZKWXIWDD-KGLIPLIRSA-N
• XLogP: 1.26
• TPSA: 143.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.51
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (3S,5R)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide (CID 134541682) is (3S,5R)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide.

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

The canonical SMILES for (3S,5R)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide is Cn1ccc(-c2nnc(NS(=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)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide?

The InChIKey is DCSONEZKWXIWDD-KGLIPLIRSA-N. The full InChI is InChI=1S/C21H20F3N9O3S/c1-31-6-5-17(29-31)19-27-28-21(33(19)18-15(23)3-2-4-16(18)24)30-37(35,36)14-7-13(34)10-32(11-14)20-25-8-12(22)9-26-20/h2-6,8-9,13-14,34H,7,10-11H2,1H3,(H,28,30)/t13-,14+/m1/s1.

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

(3S,5R)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide has a molecular weight of 535.51 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide is sourced from PubChem (CID 134541682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).