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

C27H31FN8O5S — CID 122702177

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

(3R,5R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide (PubChem CID 122702177) has the molecular formula C27H31FN8O5S and a molecular weight of 598.66 g/mol. Its IUPAC name is (3R,5R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide.

Molecular Properties

• Compound Name: (3R,5R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide
• PubChem CID: 122702177
• Molecular Formula: C27H31FN8O5S
• Molecular Weight: 598.66 g/mol
• Exact Mass: 598.21
• IUPAC Name: (3R,5R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide
• SMILES: COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H]2C[C@@H](OC(C)C)CN(c3ncc(F)cn3)C2)nnc1-c1cccnc1
• InChI: InChI=1S/C27H31FN8O5S/c1-17(2)41-20-11-21(16-35(15-20)26-30-13-19(28)14-31-26)42(37,38)34-27-33-32-25(18-7-6-10-29-12-18)36(27)24-22(39-3)8-5-9-23(24)40-4/h5-10,12-14,17,20-21H,11,15-16H2,1-4H3,(H,33,34)/t20-,21-/m1/s1
• InChIKey: PXBIXOJWJYWGBM-NHCUHLMSSA-N
• XLogP: 3.09
• TPSA: 146.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.66
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (3R,5R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide (CID 122702177) is (3R,5R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide.

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

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

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

The InChIKey is PXBIXOJWJYWGBM-NHCUHLMSSA-N. The full InChI is InChI=1S/C27H31FN8O5S/c1-17(2)41-20-11-21(16-35(15-20)26-30-13-19(28)14-31-26)42(37,38)34-27-33-32-25(18-7-6-10-29-12-18)36(27)24-22(39-3)8-5-9-23(24)40-4/h5-10,12-14,17,20-21H,11,15-16H2,1-4H3,(H,33,34)/t20-,21-/m1/s1.

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

(3R,5R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide has a molecular weight of 598.66 g/mol, XLogP of 3.09, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide is sourced from PubChem (CID 122702177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).