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

C21H25ClF2N8O6S — CID 139508981

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

(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-[3-(difluoromethoxy)cyclobutyl]-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (PubChem CID 139508981) has the molecular formula C21H25ClF2N8O6S and a molecular weight of 591.00 g/mol. Its IUPAC name is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-[3-(difluoromethoxy)cyclobutyl]-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-[3-(difluoromethoxy)cyclobutyl]-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• PubChem CID: 139508981
• Molecular Formula: C21H25ClF2N8O6S
• Molecular Weight: 591.00 g/mol
• Exact Mass: 590.13
• IUPAC Name: (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-[3-(difluoromethoxy)cyclobutyl]-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• SMILES: COc1ncnc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)nnc1C1CC(OC(F)F)C1
• InChI: InChI=1S/C21H25ClF2N8O6S/c1-10(15(35-2)16-25-7-12(22)8-26-16)39(33,34)31-21-30-29-17(11-5-13(6-11)38-20(23)24)32(21)14-18(36-3)27-9-28-19(14)37-4/h7-11,13,15,20H,5-6H2,1-4H3,(H,30,31)/t10-,11?,13?,15-/m0/s1
• InChIKey: QMPRRBQQVDMIEX-LFBRFLDLSA-N
• XLogP: 2.52
• TPSA: 165.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.00
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-[3-(difluoromethoxy)cyclobutyl]-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (CID 139508981) is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-[3-(difluoromethoxy)cyclobutyl]-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

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

The canonical SMILES for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-[3-(difluoromethoxy)cyclobutyl]-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is COc1ncnc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)nnc1C1CC(OC(F)F)C1.

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

The InChIKey is QMPRRBQQVDMIEX-LFBRFLDLSA-N. The full InChI is InChI=1S/C21H25ClF2N8O6S/c1-10(15(35-2)16-25-7-12(22)8-26-16)39(33,34)31-21-30-29-17(11-5-13(6-11)38-20(23)24)32(21)14-18(36-3)27-9-28-19(14)37-4/h7-11,13,15,20H,5-6H2,1-4H3,(H,30,31)/t10-,11?,13?,15-/m0/s1.

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

(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-[3-(difluoromethoxy)cyclobutyl]-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide has a molecular weight of 591.00 g/mol, XLogP of 2.52, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-[3-(difluoromethoxy)cyclobutyl]-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 139508981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).