2,2,3,3,3-pentafluoro-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide;hydrochloride

C28H27ClF6N6O3S — CID 135327109

About 2,2,3,3,3-pentafluoro-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide;hydrochloride

2,2,3,3,3-pentafluoro-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide;hydrochloride (PubChem CID 135327109) has the molecular formula C28H27ClF6N6O3S and a molecular weight of 677.07 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoro-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide;hydrochloride.

Molecular Properties

• Compound Name: 2,2,3,3,3-pentafluoro-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide;hydrochloride
• PubChem CID: 135327109
• Molecular Formula: C28H27ClF6N6O3S
• Molecular Weight: 677.07 g/mol
• Exact Mass: 676.15
• IUPAC Name: 2,2,3,3,3-pentafluoro-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide;hydrochloride
• SMILES: Cc1ccc2c(NS(=O)(=O)CC(F)(F)C(F)(F)F)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.Cl
• InChI: InChI=1S/C28H26F6N6O3S.ClH/c1-16-6-7-18-19(8-9-21(29)23(18)40-44(41,42)15-27(30,31)28(32,33)34)24(16)43-25-20(5-3-12-36-25)22-10-13-37-26(39-22)38-17-4-2-11-35-14-17;/h3,5-10,12-13,17,35,40H,2,4,11,14-15H2,1H3,(H,37,38,39);1H/t17-;/m0./s1
• InChIKey: DQLMTDQUDRWWHB-LMOVPXPDSA-N
• XLogP: 6.46
• TPSA: 118.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.07
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoro-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide;hydrochloride?

The IUPAC name of 2,2,3,3,3-pentafluoro-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide;hydrochloride (CID 135327109) is 2,2,3,3,3-pentafluoro-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide;hydrochloride.

What is the SMILES notation for 2,2,3,3,3-pentafluoro-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide;hydrochloride?

The canonical SMILES for 2,2,3,3,3-pentafluoro-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide;hydrochloride is Cc1ccc2c(NS(=O)(=O)CC(F)(F)C(F)(F)F)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.Cl.

What is the InChIKey of 2,2,3,3,3-pentafluoro-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide;hydrochloride?

The InChIKey is DQLMTDQUDRWWHB-LMOVPXPDSA-N. The full InChI is InChI=1S/C28H26F6N6O3S.ClH/c1-16-6-7-18-19(8-9-21(29)23(18)40-44(41,42)15-27(30,31)28(32,33)34)24(16)43-25-20(5-3-12-36-25)22-10-13-37-26(39-22)38-17-4-2-11-35-14-17;/h3,5-10,12-13,17,35,40H,2,4,11,14-15H2,1H3,(H,37,38,39);1H/t17-;/m0./s1.

What are the key properties of 2,2,3,3,3-pentafluoro-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide;hydrochloride?

2,2,3,3,3-pentafluoro-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide;hydrochloride has a molecular weight of 677.07 g/mol, XLogP of 6.46, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,3,3,3-pentafluoro-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide;hydrochloride is sourced from PubChem (CID 135327109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).