(3S)-N-[2-ethenyl-3-fluoro-4-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]phenyl]oxolane-3-sulfonamide

C25H28F2N6O4S2 — CID 176963712

About (3S)-N-[2-ethenyl-3-fluoro-4-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]phenyl]oxolane-3-sulfonamide

(3S)-N-[2-ethenyl-3-fluoro-4-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]phenyl]oxolane-3-sulfonamide (PubChem CID 176963712) has the molecular formula C25H28F2N6O4S2 and a molecular weight of 578.67 g/mol. Its IUPAC name is (3S)-N-[2-ethenyl-3-fluoro-4-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]phenyl]oxolane-3-sulfonamide.

Molecular Properties

• Compound Name: (3S)-N-[2-ethenyl-3-fluoro-4-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]phenyl]oxolane-3-sulfonamide
• PubChem CID: 176963712
• Molecular Formula: C25H28F2N6O4S2
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.16
• IUPAC Name: (3S)-N-[2-ethenyl-3-fluoro-4-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]phenyl]oxolane-3-sulfonamide
• SMILES: C=Cc1c(NS(=O)(=O)[C@H]2CCOC2)ccc(Oc2nc(C)sc2-c2ccnc(N[C@@H]3CNC[C@@H](F)C3)n2)c1F
• InChI: InChI=1S/C25H28F2N6O4S2/c1-3-18-19(33-39(34,35)17-7-9-36-13-17)4-5-21(22(18)27)37-24-23(38-14(2)30-24)20-6-8-29-25(32-20)31-16-10-15(26)11-28-12-16/h3-6,8,15-17,28,33H,1,7,9-13H2,2H3,(H,29,31,32)/t15-,16-,17-/m0/s1
• InChIKey: YFTSVZVEGASEAQ-ULQDDVLXSA-N
• XLogP: 4.13
• TPSA: 127.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-ethenyl-3-fluoro-4-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]phenyl]oxolane-3-sulfonamide?

The IUPAC name of (3S)-N-[2-ethenyl-3-fluoro-4-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]phenyl]oxolane-3-sulfonamide (CID 176963712) is (3S)-N-[2-ethenyl-3-fluoro-4-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]phenyl]oxolane-3-sulfonamide.

What is the SMILES notation for (3S)-N-[2-ethenyl-3-fluoro-4-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]phenyl]oxolane-3-sulfonamide?

The canonical SMILES for (3S)-N-[2-ethenyl-3-fluoro-4-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]phenyl]oxolane-3-sulfonamide is C=Cc1c(NS(=O)(=O)[C@H]2CCOC2)ccc(Oc2nc(C)sc2-c2ccnc(N[C@@H]3CNC[C@@H](F)C3)n2)c1F.

What is the InChIKey of (3S)-N-[2-ethenyl-3-fluoro-4-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]phenyl]oxolane-3-sulfonamide?

The InChIKey is YFTSVZVEGASEAQ-ULQDDVLXSA-N. The full InChI is InChI=1S/C25H28F2N6O4S2/c1-3-18-19(33-39(34,35)17-7-9-36-13-17)4-5-21(22(18)27)37-24-23(38-14(2)30-24)20-6-8-29-25(32-20)31-16-10-15(26)11-28-12-16/h3-6,8,15-17,28,33H,1,7,9-13H2,2H3,(H,29,31,32)/t15-,16-,17-/m0/s1.

What are the key properties of (3S)-N-[2-ethenyl-3-fluoro-4-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]phenyl]oxolane-3-sulfonamide?

(3S)-N-[2-ethenyl-3-fluoro-4-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]phenyl]oxolane-3-sulfonamide has a molecular weight of 578.67 g/mol, XLogP of 4.13, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[2-ethenyl-3-fluoro-4-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]phenyl]oxolane-3-sulfonamide is sourced from PubChem (CID 176963712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).