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

C26H30FN9O5S — CID 134522874

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

(3R,5S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide (PubChem CID 134522874) has the molecular formula C26H30FN9O5S and a molecular weight of 599.65 g/mol. Its IUPAC name is (3R,5S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide.

Molecular Properties

• Compound Name: (3R,5S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide
• PubChem CID: 134522874
• Molecular Formula: C26H30FN9O5S
• Molecular Weight: 599.65 g/mol
• Exact Mass: 599.21
• IUPAC Name: (3R,5S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide
• SMILES: COc1ncnc(OC)c1-n1c(NS(=O)(=O)[C@@H]2C[C@H](OC(C)C)CN(c3ncc(F)cn3)C2)nnc1-c1ccccc1
• InChI: InChI=1S/C26H30FN9O5S/c1-16(2)41-19-10-20(14-35(13-19)25-28-11-18(27)12-29-25)42(37,38)34-26-33-32-22(17-8-6-5-7-9-17)36(26)21-23(39-3)30-15-31-24(21)40-4/h5-9,11-12,15-16,19-20H,10,13-14H2,1-4H3,(H,33,34)/t19-,20+/m0/s1
• InChIKey: KHQQAWBIHJAWSY-VQTJNVASSA-N
• XLogP: 2.48
• TPSA: 159.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.65
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of (3R,5S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide (CID 134522874) is (3R,5S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide.

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

The canonical SMILES for (3R,5S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide is COc1ncnc(OC)c1-n1c(NS(=O)(=O)[C@@H]2C[C@H](OC(C)C)CN(c3ncc(F)cn3)C2)nnc1-c1ccccc1.

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

The InChIKey is KHQQAWBIHJAWSY-VQTJNVASSA-N. The full InChI is InChI=1S/C26H30FN9O5S/c1-16(2)41-19-10-20(14-35(13-19)25-28-11-18(27)12-29-25)42(37,38)34-26-33-32-22(17-8-6-5-7-9-17)36(26)21-23(39-3)30-15-31-24(21)40-4/h5-9,11-12,15-16,19-20H,10,13-14H2,1-4H3,(H,33,34)/t19-,20+/m0/s1.

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

(3R,5S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide has a molecular weight of 599.65 g/mol, XLogP of 2.48, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide is sourced from PubChem (CID 134522874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).