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

C48H50F2N12O10S2 — CID 157333897

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

2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine (PubChem CID 157333897) has the molecular formula C48H50F2N12O10S2 and a molecular weight of 1057.13 g/mol. Its IUPAC name is 2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine.

Molecular Properties

• Compound Name: 2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine
• PubChem CID: 157333897
• Molecular Formula: C48H50F2N12O10S2
• Molecular Weight: 1057.13 g/mol
• Exact Mass: 1056.32
• IUPAC Name: 2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine
• SMILES: COc1cccc(-c2nnc(CS(=O)(=O)[C@@H](C)Cc3ncc(F)cn3)n2-c2c(OC)cccc2OC)n1.COc1cccc(-c2nnc(CS(=O)(=O)[C@H](C)Cc3ncc(F)cn3)n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/2C24H25FN6O5S/c2*1-15(11-20-26-12-16(25)13-27-20)37(32,33)14-21-29-30-24(17-7-5-10-22(28-17)36-4)31(21)23-18(34-2)8-6-9-19(23)35-3/h2*5-10,12-13,15H,11,14H2,1-4H3/t2*15-/m10/s1
• InChIKey: BFPKUSZGZLIHHE-ZWZQDMJTSA-N
• XLogP: 5.66
• TPSA: 262.42 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.13
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

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

The IUPAC name of 2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine (CID 157333897) is 2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine.

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

The canonical SMILES for 2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine is COc1cccc(-c2nnc(CS(=O)(=O)[C@@H](C)Cc3ncc(F)cn3)n2-c2c(OC)cccc2OC)n1.COc1cccc(-c2nnc(CS(=O)(=O)[C@H](C)Cc3ncc(F)cn3)n2-c2c(OC)cccc2OC)n1.

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

The InChIKey is BFPKUSZGZLIHHE-ZWZQDMJTSA-N. The full InChI is InChI=1S/2C24H25FN6O5S/c2*1-15(11-20-26-12-16(25)13-27-20)37(32,33)14-21-29-30-24(17-7-5-10-22(28-17)36-4)31(21)23-18(34-2)8-6-9-19(23)35-3/h2*5-10,12-13,15H,11,14H2,1-4H3/t2*15-/m10/s1.

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

2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine has a molecular weight of 1057.13 g/mol, XLogP of 5.66, 20 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine is sourced from PubChem (CID 157333897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).