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

C28H29ClF4N6O3S — CID 135328838

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

3,3,3-trifluoro-N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide;hydrochloride (PubChem CID 135328838) has the molecular formula C28H29ClF4N6O3S and a molecular weight of 641.09 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide;hydrochloride.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide;hydrochloride
• PubChem CID: 135328838
• Molecular Formula: C28H29ClF4N6O3S
• Molecular Weight: 641.09 g/mol
• Exact Mass: 640.16
• IUPAC Name: 3,3,3-trifluoro-N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide;hydrochloride
• SMILES: Cc1ccc2c(NS(=O)(=O)CCC(F)(F)F)c(F)ccc2c1Oc1ncccc1-c1ccnc(NC2CCCNC2)n1.Cl
• InChI: InChI=1S/C28H28F4N6O3S.ClH/c1-17-6-7-19-20(8-9-22(29)24(19)38-42(39,40)15-11-28(30,31)32)25(17)41-26-21(5-3-13-34-26)23-10-14-35-27(37-23)36-18-4-2-12-33-16-18;/h3,5-10,13-14,18,33,38H,2,4,11-12,15-16H2,1H3,(H,35,36,37);1H
• InChIKey: MFFUFSWRJVQMFF-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 118.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.09
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3,3,3-trifluoro-N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide;hydrochloride (CID 135328838) is 3,3,3-trifluoro-N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide;hydrochloride.

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

The canonical SMILES for 3,3,3-trifluoro-N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide;hydrochloride is Cc1ccc2c(NS(=O)(=O)CCC(F)(F)F)c(F)ccc2c1Oc1ncccc1-c1ccnc(NC2CCCNC2)n1.Cl.

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

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

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

3,3,3-trifluoro-N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide;hydrochloride has a molecular weight of 641.09 g/mol, XLogP of 6.21, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide;hydrochloride is sourced from PubChem (CID 135328838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).