2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-fluoro-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine

C23H22F2N6O4S — CID 147314285

About 2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-fluoro-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine

2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-fluoro-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine (PubChem CID 147314285) has the molecular formula C23H22F2N6O4S and a molecular weight of 516.53 g/mol. Its IUPAC name is 2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-fluoro-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine.

Molecular Properties

• Compound Name: 2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-fluoro-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine
• PubChem CID: 147314285
• Molecular Formula: C23H22F2N6O4S
• Molecular Weight: 516.53 g/mol
• Exact Mass: 516.14
• IUPAC Name: 2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-fluoro-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine
• SMILES: COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)Cc2ncc(F)cn2)nnc1-c1cncc(F)c1
• InChI: InChI=1S/C23H22F2N6O4S/c1-14(7-20-27-11-17(25)12-28-20)36(32,33)13-21-29-30-23(15-8-16(24)10-26-9-15)31(21)22-18(34-2)5-4-6-19(22)35-3/h4-6,8-12,14H,7,13H2,1-3H3/t14-/m0/s1
• InChIKey: CYOGDSYOSZERAX-AWEZNQCLSA-N
• XLogP: 2.96
• TPSA: 121.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.53
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-fluoro-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine?

The IUPAC name of 2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-fluoro-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine (CID 147314285) is 2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-fluoro-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine.

What is the SMILES notation for 2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-fluoro-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine?

The canonical SMILES for 2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-fluoro-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine is COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)Cc2ncc(F)cn2)nnc1-c1cncc(F)c1.

What is the InChIKey of 2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-fluoro-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine?

The InChIKey is CYOGDSYOSZERAX-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H22F2N6O4S/c1-14(7-20-27-11-17(25)12-28-20)36(32,33)13-21-29-30-23(15-8-16(24)10-26-9-15)31(21)22-18(34-2)5-4-6-19(22)35-3/h4-6,8-12,14H,7,13H2,1-3H3/t14-/m0/s1.

What are the key properties of 2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-fluoro-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine?

2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-fluoro-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine has a molecular weight of 516.53 g/mol, XLogP of 2.96, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-fluoro-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine is sourced from PubChem (CID 147314285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).