5-chloro-2-[(1R,2S)-2-[[4-[2-(4-fluorophenyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine

C25H26ClFN6O4S — CID 157093718

About 5-chloro-2-[(1R,2S)-2-[[4-[2-(4-fluorophenyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine

5-chloro-2-[(1R,2S)-2-[[4-[2-(4-fluorophenyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine (PubChem CID 157093718) has the molecular formula C25H26ClFN6O4S and a molecular weight of 561.04 g/mol. Its IUPAC name is 5-chloro-2-[(1R,2S)-2-[[4-[2-(4-fluorophenyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine.

Molecular Properties

• Compound Name: 5-chloro-2-[(1R,2S)-2-[[4-[2-(4-fluorophenyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine
• PubChem CID: 157093718
• Molecular Formula: C25H26ClFN6O4S
• Molecular Weight: 561.04 g/mol
• Exact Mass: 560.14
• IUPAC Name: 5-chloro-2-[(1R,2S)-2-[[4-[2-(4-fluorophenyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine
• SMILES: COc1cccc(-c2nnc(CS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(Cl)cn3)n2CCc2ccc(F)cc2)n1
• InChI: InChI=1S/C25H26ClFN6O4S/c1-16(23(37-3)24-28-13-18(26)14-29-24)38(34,35)15-21-31-32-25(20-5-4-6-22(30-20)36-2)33(21)12-11-17-7-9-19(27)10-8-17/h4-10,13-14,16,23H,11-12,15H2,1-3H3/t16-,23-/m0/s1
• InChIKey: AEYONEIZTLSSJV-HJPURHCSSA-N
• XLogP: 3.86
• TPSA: 121.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.04
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(1R,2S)-2-[[4-[2-(4-fluorophenyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine?

The IUPAC name of 5-chloro-2-[(1R,2S)-2-[[4-[2-(4-fluorophenyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine (CID 157093718) is 5-chloro-2-[(1R,2S)-2-[[4-[2-(4-fluorophenyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine.

What is the SMILES notation for 5-chloro-2-[(1R,2S)-2-[[4-[2-(4-fluorophenyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine?

The canonical SMILES for 5-chloro-2-[(1R,2S)-2-[[4-[2-(4-fluorophenyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine is COc1cccc(-c2nnc(CS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(Cl)cn3)n2CCc2ccc(F)cc2)n1.

What is the InChIKey of 5-chloro-2-[(1R,2S)-2-[[4-[2-(4-fluorophenyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine?

The InChIKey is AEYONEIZTLSSJV-HJPURHCSSA-N. The full InChI is InChI=1S/C25H26ClFN6O4S/c1-16(23(37-3)24-28-13-18(26)14-29-24)38(34,35)15-21-31-32-25(20-5-4-6-22(30-20)36-2)33(21)12-11-17-7-9-19(27)10-8-17/h4-10,13-14,16,23H,11-12,15H2,1-3H3/t16-,23-/m0/s1.

What are the key properties of 5-chloro-2-[(1R,2S)-2-[[4-[2-(4-fluorophenyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine?

5-chloro-2-[(1R,2S)-2-[[4-[2-(4-fluorophenyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine has a molecular weight of 561.04 g/mol, XLogP of 3.86, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[(1R,2S)-2-[[4-[2-(4-fluorophenyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine is sourced from PubChem (CID 157093718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).