(3S,5R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidine-3-sulfonamide

C25H27FN8O5S — CID 122701334

About (3S,5R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidine-3-sulfonamide

(3S,5R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidine-3-sulfonamide (PubChem CID 122701334) has the molecular formula C25H27FN8O5S and a molecular weight of 570.61 g/mol. Its IUPAC name is (3S,5R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidine-3-sulfonamide.

Molecular Properties

• Compound Name: (3S,5R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidine-3-sulfonamide
• PubChem CID: 122701334
• Molecular Formula: C25H27FN8O5S
• Molecular Weight: 570.61 g/mol
• Exact Mass: 570.18
• IUPAC Name: (3S,5R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidine-3-sulfonamide
• SMILES: COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@H]2C[C@@H](OC)CN(c3ncc(F)cn3)C2)nnc1-c1cccnc1
• InChI: InChI=1S/C25H27FN8O5S/c1-37-18-10-19(15-33(14-18)24-28-12-17(26)13-29-24)40(35,36)32-25-31-30-23(16-6-5-9-27-11-16)34(25)22-20(38-2)7-4-8-21(22)39-3/h4-9,11-13,18-19H,10,14-15H2,1-3H3,(H,31,32)/t18-,19+/m1/s1
• InChIKey: JDLYDHSRCYHJBA-MOPGFXCFSA-N
• XLogP: 2.31
• TPSA: 146.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.61
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (3S,5R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidine-3-sulfonamide (CID 122701334) is (3S,5R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidine-3-sulfonamide.

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

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

What is the InChIKey of (3S,5R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidine-3-sulfonamide?

The InChIKey is JDLYDHSRCYHJBA-MOPGFXCFSA-N. The full InChI is InChI=1S/C25H27FN8O5S/c1-37-18-10-19(15-33(14-18)24-28-12-17(26)13-29-24)40(35,36)32-25-31-30-23(16-6-5-9-27-11-16)34(25)22-20(38-2)7-4-8-21(22)39-3/h4-9,11-13,18-19H,10,14-15H2,1-3H3,(H,31,32)/t18-,19+/m1/s1.

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

(3S,5R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidine-3-sulfonamide has a molecular weight of 570.61 g/mol, XLogP of 2.31, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidine-3-sulfonamide is sourced from PubChem (CID 122701334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).