3,3,3-trifluoro-N-[3-methyl-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfinamide

C28H29F3N6O2S — CID 163302481

About 3,3,3-trifluoro-N-[3-methyl-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfinamide

3,3,3-trifluoro-N-[3-methyl-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfinamide (PubChem CID 163302481) has the molecular formula C28H29F3N6O2S and a molecular weight of 570.64 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[3-methyl-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfinamide.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-N-[3-methyl-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfinamide
• PubChem CID: 163302481
• Molecular Formula: C28H29F3N6O2S
• Molecular Weight: 570.64 g/mol
• Exact Mass: 570.20
• IUPAC Name: 3,3,3-trifluoro-N-[3-methyl-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfinamide
• SMILES: Cc1cc(NS(=O)CCC(F)(F)F)c2ccccc2c1Oc1ncccc1-c1ccnc(NC2CCCNC2)n1
• InChI: InChI=1S/C28H29F3N6O2S/c1-18-16-24(37-40(38)15-11-28(29,30)31)20-7-2-3-8-21(20)25(18)39-26-22(9-5-13-33-26)23-10-14-34-27(36-23)35-19-6-4-12-32-17-19/h2-3,5,7-10,13-14,16,19,32,37H,4,6,11-12,15,17H2,1H3,(H,34,35,36)
• InChIKey: IBLVXKJUQCMJIU-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 101.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.64
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3,3,3-trifluoro-N-[3-methyl-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfinamide (CID 163302481) is 3,3,3-trifluoro-N-[3-methyl-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfinamide.

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

The canonical SMILES for 3,3,3-trifluoro-N-[3-methyl-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfinamide is Cc1cc(NS(=O)CCC(F)(F)F)c2ccccc2c1Oc1ncccc1-c1ccnc(NC2CCCNC2)n1.

What is the InChIKey of 3,3,3-trifluoro-N-[3-methyl-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfinamide?

The InChIKey is IBLVXKJUQCMJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O2S/c1-18-16-24(37-40(38)15-11-28(29,30)31)20-7-2-3-8-21(20)25(18)39-26-22(9-5-13-33-26)23-10-14-34-27(36-23)35-19-6-4-12-32-17-19/h2-3,5,7-10,13-14,16,19,32,37H,4,6,11-12,15,17H2,1H3,(H,34,35,36).

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

3,3,3-trifluoro-N-[3-methyl-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfinamide has a molecular weight of 570.64 g/mol, XLogP of 5.98, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-N-[3-methyl-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfinamide is sourced from PubChem (CID 163302481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).