(3S,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol

C24H29FN6O6S — CID 147861299

About (3S,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol

(3S,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol (PubChem CID 147861299) has the molecular formula C24H29FN6O6S and a molecular weight of 548.60 g/mol. Its IUPAC name is (3S,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol.

Molecular Properties

• Compound Name: (3S,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol
• PubChem CID: 147861299
• Molecular Formula: C24H29FN6O6S
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.19
• IUPAC Name: (3S,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol
• SMILES: COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H]2C[C@H](O)CN(c3ncc(F)cn3)C2)nnc1[C@@H]1CCCO1
• InChI: InChI=1S/C24H29FN6O6S/c1-35-18-5-3-6-19(36-2)22(18)31-21(28-29-23(31)20-7-4-8-37-20)14-38(33,34)17-9-16(32)12-30(13-17)24-26-10-15(25)11-27-24/h3,5-6,10-11,16-17,20,32H,4,7-9,12-14H2,1-2H3/t16-,17+,20-/m0/s1
• InChIKey: HWTINKMZEUQQPI-QKLQHJQFSA-N
• XLogP: 1.62
• TPSA: 141.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol?

The IUPAC name of (3S,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol (CID 147861299) is (3S,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol.

What is the SMILES notation for (3S,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol?

The canonical SMILES for (3S,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol is COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H]2C[C@H](O)CN(c3ncc(F)cn3)C2)nnc1[C@@H]1CCCO1.

What is the InChIKey of (3S,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol?

The InChIKey is HWTINKMZEUQQPI-QKLQHJQFSA-N. The full InChI is InChI=1S/C24H29FN6O6S/c1-35-18-5-3-6-19(36-2)22(18)31-21(28-29-23(31)20-7-4-8-37-20)14-38(33,34)17-9-16(32)12-30(13-17)24-26-10-15(25)11-27-24/h3,5-6,10-11,16-17,20,32H,4,7-9,12-14H2,1-2H3/t16-,17+,20-/m0/s1.

What are the key properties of (3S,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol?

(3S,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol has a molecular weight of 548.60 g/mol, XLogP of 1.62, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol is sourced from PubChem (CID 147861299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).