4-[6-(fluoromethylsulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C₁₉H₁₉F₄N₅O₂S — CID 142751762

About 4-[6-(fluoromethylsulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

4-[6-(fluoromethylsulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 142751762) has the molecular formula C₁₉H₁₉F₄N₅O₂S and a molecular weight of 457.45 g/mol. Its IUPAC name is 4-[6-(fluoromethylsulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[6-(fluoromethylsulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
• PubChem CID: 142751762
• Molecular Formula: C₁₉H₁₉F₄N₅O₂S
• Molecular Weight: 457.45 g/mol
• Exact Mass: 457.12
• IUPAC Name: 4-[6-(fluoromethylsulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
• SMILES: O=S(=O)(CF)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
• InChI: InChI=1S/C19H19F4N5O2S/c20-10-31(29,30)12-3-4-13-14(8-25-16(13)6-12)17-15(19(21,22)23)9-26-18(28-17)27-11-2-1-5-24-7-11/h3-4,6,8-9,11,24-25H,1-2,5,7,10H2,(H,26,27,28)/t11-/m0/s1
• InChIKey: WDWVBDVZSOLQEF-NSHDSACASA-N
• XLogP: 3.51
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.45
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[6-(fluoromethylsulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?

The IUPAC name of 4-[6-(fluoromethylsulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 142751762) is 4-[6-(fluoromethylsulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

What is the SMILES notation for 4-[6-(fluoromethylsulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?

The canonical SMILES for 4-[6-(fluoromethylsulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is O=S(=O)(CF)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1.

What is the InChIKey of 4-[6-(fluoromethylsulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?

The InChIKey is WDWVBDVZSOLQEF-NSHDSACASA-N. The full InChI is InChI=1S/C19H19F4N5O2S/c20-10-31(29,30)12-3-4-13-14(8-25-16(13)6-12)17-15(19(21,22)23)9-26-18(28-17)27-11-2-1-5-24-7-11/h3-4,6,8-9,11,24-25H,1-2,5,7,10H2,(H,26,27,28)/t11-/m0/s1.

What are the key properties of 4-[6-(fluoromethylsulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?

4-[6-(fluoromethylsulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 457.45 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(fluoromethylsulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 142751762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142751762 — identifiers, structure, computed properties (public domain)

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