(2R)-3-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-fluorobutane-2-sulfonamide

C24H24FN7O5S — CID 134542395

About (2R)-3-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-fluorobutane-2-sulfonamide

(2R)-3-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-fluorobutane-2-sulfonamide (PubChem CID 134542395) has the molecular formula C24H24FN7O5S and a molecular weight of 541.57 g/mol. Its IUPAC name is (2R)-3-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-fluorobutane-2-sulfonamide.

Molecular Properties

• Compound Name: (2R)-3-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-fluorobutane-2-sulfonamide
• PubChem CID: 134542395
• Molecular Formula: C24H24FN7O5S
• Molecular Weight: 541.57 g/mol
• Exact Mass: 541.15
• IUPAC Name: (2R)-3-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-fluorobutane-2-sulfonamide
• SMILES: COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@H](C)C(C)(F)c2ncc(C#N)cn2)nnc1-c1ccc(C)o1
• InChI: InChI=1S/C24H24FN7O5S/c1-14-9-10-19(37-14)21-29-30-23(32(21)20-17(35-4)7-6-8-18(20)36-5)31-38(33,34)15(2)24(3,25)22-27-12-16(11-26)13-28-22/h6-10,12-13,15H,1-5H3,(H,30,31)/t15-,24?/m1/s1
• InChIKey: XVZLIDOGNXBPGN-GZAIGYLVSA-N
• XLogP: 3.53
• TPSA: 158.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.57
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-fluorobutane-2-sulfonamide?

The IUPAC name of (2R)-3-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-fluorobutane-2-sulfonamide (CID 134542395) is (2R)-3-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-fluorobutane-2-sulfonamide.

What is the SMILES notation for (2R)-3-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-fluorobutane-2-sulfonamide?

The canonical SMILES for (2R)-3-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-fluorobutane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@H](C)C(C)(F)c2ncc(C#N)cn2)nnc1-c1ccc(C)o1.

What is the InChIKey of (2R)-3-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-fluorobutane-2-sulfonamide?

The InChIKey is XVZLIDOGNXBPGN-GZAIGYLVSA-N. The full InChI is InChI=1S/C24H24FN7O5S/c1-14-9-10-19(37-14)21-29-30-23(32(21)20-17(35-4)7-6-8-18(20)36-5)31-38(33,34)15(2)24(3,25)22-27-12-16(11-26)13-28-22/h6-10,12-13,15H,1-5H3,(H,30,31)/t15-,24?/m1/s1.

What are the key properties of (2R)-3-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-fluorobutane-2-sulfonamide?

(2R)-3-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-fluorobutane-2-sulfonamide has a molecular weight of 541.57 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-fluorobutane-2-sulfonamide is sourced from PubChem (CID 134542395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).