2,2,2-trifluoro-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide

C28H28F4N6O3S — CID 135327102

About 2,2,2-trifluoro-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide

2,2,2-trifluoro-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide (PubChem CID 135327102) has the molecular formula C28H28F4N6O3S and a molecular weight of 604.63 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide
• PubChem CID: 135327102
• Molecular Formula: C28H28F4N6O3S
• Molecular Weight: 604.63 g/mol
• Exact Mass: 604.19
• IUPAC Name: 2,2,2-trifluoro-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide
• SMILES: Cc1ccc2c(NS(=O)(=O)CC(F)(F)F)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2CNC[C@H](C)C2)n1
• InChI: InChI=1S/C28H28F4N6O3S/c1-16-12-18(14-33-13-16)36-27-35-11-9-23(37-27)21-4-3-10-34-26(21)41-25-17(2)5-6-19-20(25)7-8-22(29)24(19)38-42(39,40)15-28(30,31)32/h3-11,16,18,33,38H,12-15H2,1-2H3,(H,35,36,37)/t16-,18+/m1/s1
• InChIKey: SJTKTJSOWNOAFF-AEFFLSMTSA-N
• XLogP: 5.65
• TPSA: 118.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.63
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide?

The IUPAC name of 2,2,2-trifluoro-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide (CID 135327102) is 2,2,2-trifluoro-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide.

What is the SMILES notation for 2,2,2-trifluoro-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide?

The canonical SMILES for 2,2,2-trifluoro-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide is Cc1ccc2c(NS(=O)(=O)CC(F)(F)F)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2CNC[C@H](C)C2)n1.

What is the InChIKey of 2,2,2-trifluoro-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide?

The InChIKey is SJTKTJSOWNOAFF-AEFFLSMTSA-N. The full InChI is InChI=1S/C28H28F4N6O3S/c1-16-12-18(14-33-13-16)36-27-35-11-9-23(37-27)21-4-3-10-34-26(21)41-25-17(2)5-6-19-20(25)7-8-22(29)24(19)38-42(39,40)15-28(30,31)32/h3-11,16,18,33,38H,12-15H2,1-2H3,(H,35,36,37)/t16-,18+/m1/s1.

What are the key properties of 2,2,2-trifluoro-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide?

2,2,2-trifluoro-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide has a molecular weight of 604.63 g/mol, XLogP of 5.65, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide is sourced from PubChem (CID 135327102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).