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

C23H25FN10O5S — CID 122702066

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

(3R,5R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidine-3-sulfonamide (PubChem CID 122702066) has the molecular formula C23H25FN10O5S and a molecular weight of 572.58 g/mol. Its IUPAC name is (3R,5R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidine-3-sulfonamide.

Molecular Properties

• Compound Name: (3R,5R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidine-3-sulfonamide
• PubChem CID: 122702066
• Molecular Formula: C23H25FN10O5S
• Molecular Weight: 572.58 g/mol
• Exact Mass: 572.17
• IUPAC Name: (3R,5R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidine-3-sulfonamide
• SMILES: COc1ncnc(OC)c1-n1c(NS(=O)(=O)[C@@H]2C[C@@H](OC)CN(c3ncc(F)cn3)C2)nnc1-c1cccnc1
• InChI: InChI=1S/C23H25FN10O5S/c1-37-16-7-17(12-33(11-16)22-26-9-15(24)10-27-22)40(35,36)32-23-31-30-19(14-5-4-6-25-8-14)34(23)18-20(38-2)28-13-29-21(18)39-3/h4-6,8-10,13,16-17H,7,11-12H2,1-3H3,(H,31,32)/t16-,17-/m1/s1
• InChIKey: PAUDZYVLSKBWGA-IAGOWNOFSA-N
• XLogP: 1.10
• TPSA: 172.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.58
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of (3R,5R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidine-3-sulfonamide (CID 122702066) is (3R,5R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-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 (3R,5R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidine-3-sulfonamide?

The canonical SMILES for (3R,5R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidine-3-sulfonamide is COc1ncnc(OC)c1-n1c(NS(=O)(=O)[C@@H]2C[C@@H](OC)CN(c3ncc(F)cn3)C2)nnc1-c1cccnc1.

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

The InChIKey is PAUDZYVLSKBWGA-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H25FN10O5S/c1-37-16-7-17(12-33(11-16)22-26-9-15(24)10-27-22)40(35,36)32-23-31-30-19(14-5-4-6-25-8-14)34(23)18-20(38-2)28-13-29-21(18)39-3/h4-6,8-10,13,16-17H,7,11-12H2,1-3H3,(H,31,32)/t16-,17-/m1/s1.

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

(3R,5R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidine-3-sulfonamide has a molecular weight of 572.58 g/mol, XLogP of 1.10, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidine-3-sulfonamide is sourced from PubChem (CID 122702066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).