(3S,5S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide;ethane;molecular hydrogen

C26H40FN9O6S — CID 145396970

About (3S,5S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide;ethane;molecular hydrogen

(3S,5S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide;ethane;molecular hydrogen (PubChem CID 145396970) has the molecular formula C26H40FN9O6S and a molecular weight of 625.73 g/mol. Its IUPAC name is (3S,5S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide;ethane;molecular hydrogen.

Molecular Properties

• Compound Name: (3S,5S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide;ethane;molecular hydrogen
• PubChem CID: 145396970
• Molecular Formula: C26H40FN9O6S
• Molecular Weight: 625.73 g/mol
• Exact Mass: 625.28
• IUPAC Name: (3S,5S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide;ethane;molecular hydrogen
• SMILES: CC.COc1ncnc(OC)c1-n1c(NS(=O)(=O)[C@H]2C[C@H](OC(C)C)CN(c3ncc(F)cn3)C2)nnc1[C@@H]1CCCO1.[H][H]
• InChI: InChI=1S/C24H32FN9O6S.C2H6.H2/c1-14(2)40-16-8-17(12-33(11-16)23-26-9-15(25)10-27-23)41(35,36)32-24-31-30-20(18-6-5-7-39-18)34(24)19-21(37-3)28-13-29-22(19)38-4;1-2;/h9-10,13-14,16-18H,5-8,11-12H2,1-4H3,(H,31,32);1-2H3;1H/t16-,17-,18-;;/m0../s1
• InChIKey: YZSQUABLRNZISH-ZUIPZQNBSA-N
• XLogP: 2.94
• TPSA: 168.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.73
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide;ethane;molecular hydrogen?

The IUPAC name of (3S,5S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide;ethane;molecular hydrogen (CID 145396970) is (3S,5S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide;ethane;molecular hydrogen.

What is the SMILES notation for (3S,5S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide;ethane;molecular hydrogen?

The canonical SMILES for (3S,5S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide;ethane;molecular hydrogen is CC.COc1ncnc(OC)c1-n1c(NS(=O)(=O)[C@H]2C[C@H](OC(C)C)CN(c3ncc(F)cn3)C2)nnc1[C@@H]1CCCO1.[H][H].

What is the InChIKey of (3S,5S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide;ethane;molecular hydrogen?

The InChIKey is YZSQUABLRNZISH-ZUIPZQNBSA-N. The full InChI is InChI=1S/C24H32FN9O6S.C2H6.H2/c1-14(2)40-16-8-17(12-33(11-16)23-26-9-15(25)10-27-23)41(35,36)32-24-31-30-20(18-6-5-7-39-18)34(24)19-21(37-3)28-13-29-22(19)38-4;1-2;/h9-10,13-14,16-18H,5-8,11-12H2,1-4H3,(H,31,32);1-2H3;1H/t16-,17-,18-;;/m0../s1.

What are the key properties of (3S,5S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide;ethane;molecular hydrogen?

(3S,5S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide;ethane;molecular hydrogen has a molecular weight of 625.73 g/mol, XLogP of 2.94, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide;ethane;molecular hydrogen is sourced from PubChem (CID 145396970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).