1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

C20H22ClF3N8O5S — CID 139509135

About 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (PubChem CID 139509135) has the molecular formula C20H22ClF3N8O5S and a molecular weight of 578.96 g/mol. Its IUPAC name is 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• PubChem CID: 139509135
• Molecular Formula: C20H22ClF3N8O5S
• Molecular Weight: 578.96 g/mol
• Exact Mass: 578.11
• IUPAC Name: 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• SMILES: COc1ncnc(OC)c1-n1c(NS(=O)(=O)C(C)C(OC)c2ncc(Cl)cn2)nnc1[C@@H]1C[C@H]1C(F)(F)F
• InChI: InChI=1S/C20H22ClF3N8O5S/c1-9(14(35-2)15-25-6-10(21)7-26-15)38(33,34)31-19-30-29-16(11-5-12(11)20(22,23)24)32(19)13-17(36-3)27-8-28-18(13)37-4/h6-9,11-12,14H,5H2,1-4H3,(H,30,31)/t9?,11-,12-,14?/m1/s1
• InChIKey: UNSXXUOYTKMBCQ-PVLDGBANSA-N
• XLogP: 2.70
• TPSA: 156.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.96
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The IUPAC name of 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (CID 139509135) is 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

What is the SMILES notation for 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

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

What is the InChIKey of 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The InChIKey is UNSXXUOYTKMBCQ-PVLDGBANSA-N. The full InChI is InChI=1S/C20H22ClF3N8O5S/c1-9(14(35-2)15-25-6-10(21)7-26-15)38(33,34)31-19-30-29-16(11-5-12(11)20(22,23)24)32(19)13-17(36-3)27-8-28-18(13)37-4/h6-9,11-12,14H,5H2,1-4H3,(H,30,31)/t9?,11-,12-,14?/m1/s1.

What are the key properties of 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide has a molecular weight of 578.96 g/mol, XLogP of 2.70, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 139509135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).