3-(5-chloropyrimidin-2-yl)-N-[5-[(1S,2R)-2-(difluoromethyl)cyclobutyl]-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide

C21H25ClF2N8O4S — CID 139508947

About 3-(5-chloropyrimidin-2-yl)-N-[5-[(1S,2R)-2-(difluoromethyl)cyclobutyl]-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide

3-(5-chloropyrimidin-2-yl)-N-[5-[(1S,2R)-2-(difluoromethyl)cyclobutyl]-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide (PubChem CID 139508947) has the molecular formula C21H25ClF2N8O4S and a molecular weight of 559.00 g/mol. Its IUPAC name is 3-(5-chloropyrimidin-2-yl)-N-[5-[(1S,2R)-2-(difluoromethyl)cyclobutyl]-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide.

Molecular Properties

• Compound Name: 3-(5-chloropyrimidin-2-yl)-N-[5-[(1S,2R)-2-(difluoromethyl)cyclobutyl]-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
• PubChem CID: 139508947
• Molecular Formula: C21H25ClF2N8O4S
• Molecular Weight: 559.00 g/mol
• Exact Mass: 558.14
• IUPAC Name: 3-(5-chloropyrimidin-2-yl)-N-[5-[(1S,2R)-2-(difluoromethyl)cyclobutyl]-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
• SMILES: COc1ncnc(OC)c1-n1c(NS(=O)(=O)C(C)C(C)c2ncc(Cl)cn2)nnc1[C@H]1CC[C@H]1C(F)F
• InChI: InChI=1S/C21H25ClF2N8O4S/c1-10(17-25-7-12(22)8-26-17)11(2)37(33,34)31-21-30-29-18(14-6-5-13(14)16(23)24)32(21)15-19(35-3)27-9-28-20(15)36-4/h7-11,13-14,16H,5-6H2,1-4H3,(H,30,31)/t10?,11?,13-,14+/m1/s1
• InChIKey: HOEAEQWIMQTCGP-QUINOFQRSA-N
• XLogP: 3.21
• TPSA: 146.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.00
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloropyrimidin-2-yl)-N-[5-[(1S,2R)-2-(difluoromethyl)cyclobutyl]-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide?

The IUPAC name of 3-(5-chloropyrimidin-2-yl)-N-[5-[(1S,2R)-2-(difluoromethyl)cyclobutyl]-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide (CID 139508947) is 3-(5-chloropyrimidin-2-yl)-N-[5-[(1S,2R)-2-(difluoromethyl)cyclobutyl]-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide.

What is the SMILES notation for 3-(5-chloropyrimidin-2-yl)-N-[5-[(1S,2R)-2-(difluoromethyl)cyclobutyl]-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide?

The canonical SMILES for 3-(5-chloropyrimidin-2-yl)-N-[5-[(1S,2R)-2-(difluoromethyl)cyclobutyl]-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide is COc1ncnc(OC)c1-n1c(NS(=O)(=O)C(C)C(C)c2ncc(Cl)cn2)nnc1[C@H]1CC[C@H]1C(F)F.

What is the InChIKey of 3-(5-chloropyrimidin-2-yl)-N-[5-[(1S,2R)-2-(difluoromethyl)cyclobutyl]-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide?

The InChIKey is HOEAEQWIMQTCGP-QUINOFQRSA-N. The full InChI is InChI=1S/C21H25ClF2N8O4S/c1-10(17-25-7-12(22)8-26-17)11(2)37(33,34)31-21-30-29-18(14-6-5-13(14)16(23)24)32(21)15-19(35-3)27-9-28-20(15)36-4/h7-11,13-14,16H,5-6H2,1-4H3,(H,30,31)/t10?,11?,13-,14+/m1/s1.

What are the key properties of 3-(5-chloropyrimidin-2-yl)-N-[5-[(1S,2R)-2-(difluoromethyl)cyclobutyl]-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide?

3-(5-chloropyrimidin-2-yl)-N-[5-[(1S,2R)-2-(difluoromethyl)cyclobutyl]-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide has a molecular weight of 559.00 g/mol, XLogP of 3.21, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloropyrimidin-2-yl)-N-[5-[(1S,2R)-2-(difluoromethyl)cyclobutyl]-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide is sourced from PubChem (CID 139508947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).