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

C20H23ClF2N8O5S — CID 134532017

About (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-[(1R)-2,2-difluorocyclobutyl]-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-[(1R)-2,2-difluorocyclobutyl]-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (PubChem CID 134532017) has the molecular formula C20H23ClF2N8O5S and a molecular weight of 560.97 g/mol. Its IUPAC name is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-[(1R)-2,2-difluorocyclobutyl]-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-[(1R)-2,2-difluorocyclobutyl]-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• PubChem CID: 134532017
• Molecular Formula: C20H23ClF2N8O5S
• Molecular Weight: 560.97 g/mol
• Exact Mass: 560.12
• IUPAC Name: (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-[(1R)-2,2-difluorocyclobutyl]-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)nnc1[C@H]1CCC1(F)F
• InChI: InChI=1S/C20H23ClF2N8O5S/c1-10(14(34-2)15-24-7-11(21)8-25-15)37(32,33)30-19-29-28-16(12-5-6-20(12,22)23)31(19)13-17(35-3)26-9-27-18(13)36-4/h7-10,12,14H,5-6H2,1-4H3,(H,29,30)/t10-,12+,14-/m0/s1
• InChIKey: KQHZEOTXFCYPSX-SUHUHFCYSA-N
• XLogP: 2.55
• TPSA: 156.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.97
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-[(1R)-2,2-difluorocyclobutyl]-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-[(1R)-2,2-difluorocyclobutyl]-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (CID 134532017) is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-[(1R)-2,2-difluorocyclobutyl]-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-[(1R)-2,2-difluorocyclobutyl]-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-[(1R)-2,2-difluorocyclobutyl]-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)nnc1[C@H]1CCC1(F)F.

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

The InChIKey is KQHZEOTXFCYPSX-SUHUHFCYSA-N. The full InChI is InChI=1S/C20H23ClF2N8O5S/c1-10(14(34-2)15-24-7-11(21)8-25-15)37(32,33)30-19-29-28-16(12-5-6-20(12,22)23)31(19)13-17(35-3)26-9-27-18(13)36-4/h7-10,12,14H,5-6H2,1-4H3,(H,29,30)/t10-,12+,14-/m0/s1.

What are the key properties of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-[(1R)-2,2-difluorocyclobutyl]-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-[(1R)-2,2-difluorocyclobutyl]-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide has a molecular weight of 560.97 g/mol, XLogP of 2.55, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-[(1R)-2,2-difluorocyclobutyl]-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 134532017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).