(3R,4R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-4-(5-fluoropyrimidin-2-yl)-1-methoxypentane-3-sulfonamide

C24H28FN7O5S2 — CID 134542656

About (3R,4R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-4-(5-fluoropyrimidin-2-yl)-1-methoxypentane-3-sulfonamide

(3R,4R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-4-(5-fluoropyrimidin-2-yl)-1-methoxypentane-3-sulfonamide (PubChem CID 134542656) has the molecular formula C24H28FN7O5S2 and a molecular weight of 577.66 g/mol. Its IUPAC name is (3R,4R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-4-(5-fluoropyrimidin-2-yl)-1-methoxypentane-3-sulfonamide.

Molecular Properties

• Compound Name: (3R,4R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-4-(5-fluoropyrimidin-2-yl)-1-methoxypentane-3-sulfonamide
• PubChem CID: 134542656
• Molecular Formula: C24H28FN7O5S2
• Molecular Weight: 577.66 g/mol
• Exact Mass: 577.16
• IUPAC Name: (3R,4R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-4-(5-fluoropyrimidin-2-yl)-1-methoxypentane-3-sulfonamide
• SMILES: COCC[C@H]([C@H](C)c1ncc(F)cn1)S(=O)(=O)Nc1nnc(-c2nc(C)cs2)n1-c1c(OC)cccc1OC
• InChI: InChI=1S/C24H28FN7O5S2/c1-14-13-38-23(28-14)22-29-30-24(32(22)20-17(36-4)7-6-8-18(20)37-5)31-39(33,34)19(9-10-35-3)15(2)21-26-11-16(25)12-27-21/h6-8,11-13,15,19H,9-10H2,1-5H3,(H,30,31)/t15-,19+/m0/s1
• InChIKey: WOVUZJAOIKDDTI-HNAYVOBHSA-N
• XLogP: 3.60
• TPSA: 143.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.66
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-4-(5-fluoropyrimidin-2-yl)-1-methoxypentane-3-sulfonamide?

The IUPAC name of (3R,4R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-4-(5-fluoropyrimidin-2-yl)-1-methoxypentane-3-sulfonamide (CID 134542656) is (3R,4R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-4-(5-fluoropyrimidin-2-yl)-1-methoxypentane-3-sulfonamide.

What is the SMILES notation for (3R,4R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-4-(5-fluoropyrimidin-2-yl)-1-methoxypentane-3-sulfonamide?

The canonical SMILES for (3R,4R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-4-(5-fluoropyrimidin-2-yl)-1-methoxypentane-3-sulfonamide is COCC[C@H]([C@H](C)c1ncc(F)cn1)S(=O)(=O)Nc1nnc(-c2nc(C)cs2)n1-c1c(OC)cccc1OC.

What is the InChIKey of (3R,4R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-4-(5-fluoropyrimidin-2-yl)-1-methoxypentane-3-sulfonamide?

The InChIKey is WOVUZJAOIKDDTI-HNAYVOBHSA-N. The full InChI is InChI=1S/C24H28FN7O5S2/c1-14-13-38-23(28-14)22-29-30-24(32(22)20-17(36-4)7-6-8-18(20)37-5)31-39(33,34)19(9-10-35-3)15(2)21-26-11-16(25)12-27-21/h6-8,11-13,15,19H,9-10H2,1-5H3,(H,30,31)/t15-,19+/m0/s1.

What are the key properties of (3R,4R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-4-(5-fluoropyrimidin-2-yl)-1-methoxypentane-3-sulfonamide?

(3R,4R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-4-(5-fluoropyrimidin-2-yl)-1-methoxypentane-3-sulfonamide has a molecular weight of 577.66 g/mol, XLogP of 3.60, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-4-(5-fluoropyrimidin-2-yl)-1-methoxypentane-3-sulfonamide is sourced from PubChem (CID 134542656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).