1-[4-[[(3R,5S)-5-[[4-(7-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]oxymethyl]piperidin-1-yl]prop-2-en-1-one

C28H33F3N6O4S — CID 162643717

About 1-[4-[[(3R,5S)-5-[[4-(7-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]oxymethyl]piperidin-1-yl]prop-2-en-1-one

1-[4-[[(3R,5S)-5-[[4-(7-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]oxymethyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 162643717) has the molecular formula C28H33F3N6O4S and a molecular weight of 606.67 g/mol. Its IUPAC name is 1-[4-[[(3R,5S)-5-[[4-(7-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]oxymethyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[[(3R,5S)-5-[[4-(7-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]oxymethyl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 162643717
• Molecular Formula: C28H33F3N6O4S
• Molecular Weight: 606.67 g/mol
• Exact Mass: 606.22
• IUPAC Name: 1-[4-[[(3R,5S)-5-[[4-(7-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]oxymethyl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(CO[C@H]2CNC[C@@H](Nc3ncc(C(F)(F)F)c(-c4c[nH]c5c(S(C)(=O)=O)cccc45)n3)C2)CC1
• InChI: InChI=1S/C28H33F3N6O4S/c1-3-24(38)37-9-7-17(8-10-37)16-41-19-11-18(12-32-13-19)35-27-34-15-22(28(29,30)31)25(36-27)21-14-33-26-20(21)5-4-6-23(26)42(2,39)40/h3-6,14-15,17-19,32-33H,1,7-13,16H2,2H3,(H,34,35,36)/t18-,19+/m0/s1
• InChIKey: XNMLEQBZPRKCFV-RBUKOAKNSA-N
• XLogP: 3.63
• TPSA: 129.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.67
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3R,5S)-5-[[4-(7-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]oxymethyl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[[(3R,5S)-5-[[4-(7-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]oxymethyl]piperidin-1-yl]prop-2-en-1-one (CID 162643717) is 1-[4-[[(3R,5S)-5-[[4-(7-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]oxymethyl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[[(3R,5S)-5-[[4-(7-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]oxymethyl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[[(3R,5S)-5-[[4-(7-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]oxymethyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(CO[C@H]2CNC[C@@H](Nc3ncc(C(F)(F)F)c(-c4c[nH]c5c(S(C)(=O)=O)cccc45)n3)C2)CC1.

What is the InChIKey of 1-[4-[[(3R,5S)-5-[[4-(7-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]oxymethyl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is XNMLEQBZPRKCFV-RBUKOAKNSA-N. The full InChI is InChI=1S/C28H33F3N6O4S/c1-3-24(38)37-9-7-17(8-10-37)16-41-19-11-18(12-32-13-19)35-27-34-15-22(28(29,30)31)25(36-27)21-14-33-26-20(21)5-4-6-23(26)42(2,39)40/h3-6,14-15,17-19,32-33H,1,7-13,16H2,2H3,(H,34,35,36)/t18-,19+/m0/s1.

What are the key properties of 1-[4-[[(3R,5S)-5-[[4-(7-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]oxymethyl]piperidin-1-yl]prop-2-en-1-one?

1-[4-[[(3R,5S)-5-[[4-(7-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]oxymethyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 606.67 g/mol, XLogP of 3.63, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(3R,5S)-5-[[4-(7-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]oxymethyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162643717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).