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

C24H25FN8O5S — CID 122701170

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

(3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide (PubChem CID 122701170) has the molecular formula C24H25FN8O5S and a molecular weight of 556.58 g/mol. Its IUPAC name is (3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide.

Molecular Properties

• Compound Name: (3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide
• PubChem CID: 122701170
• Molecular Formula: C24H25FN8O5S
• Molecular Weight: 556.58 g/mol
• Exact Mass: 556.17
• IUPAC Name: (3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide
• SMILES: COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H]2C[C@H](O)CN(c3ncc(F)cn3)C2)nnc1-c1cccnc1
• InChI: InChI=1S/C24H25FN8O5S/c1-37-19-6-3-7-20(38-2)21(19)33-22(15-5-4-8-26-10-15)29-30-24(33)31-39(35,36)18-9-17(34)13-32(14-18)23-27-11-16(25)12-28-23/h3-8,10-12,17-18,34H,9,13-14H2,1-2H3,(H,30,31)/t17-,18+/m0/s1
• InChIKey: GKFQBUYYARAVTH-ZWKOTPCHSA-N
• XLogP: 1.66
• TPSA: 157.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.58
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide (CID 122701170) is (3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide.

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

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

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

The InChIKey is GKFQBUYYARAVTH-ZWKOTPCHSA-N. The full InChI is InChI=1S/C24H25FN8O5S/c1-37-19-6-3-7-20(38-2)21(19)33-22(15-5-4-8-26-10-15)29-30-24(33)31-39(35,36)18-9-17(34)13-32(14-18)23-27-11-16(25)12-28-23/h3-8,10-12,17-18,34H,9,13-14H2,1-2H3,(H,30,31)/t17-,18+/m0/s1.

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

(3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide has a molecular weight of 556.58 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide is sourced from PubChem (CID 122701170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).