1-[6-[1-[(E)-3-[3-[4-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]prop-2-enyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

C37H42F3N9O5S — CID 178004317

About 1-[6-[1-[(E)-3-[3-[4-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]prop-2-enyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

1-[6-[1-[(E)-3-[3-[4-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]prop-2-enyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 178004317) has the molecular formula C37H42F3N9O5S and a molecular weight of 781.86 g/mol. Its IUPAC name is 1-[6-[1-[(E)-3-[3-[4-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]prop-2-enyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[6-[1-[(E)-3-[3-[4-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]prop-2-enyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 178004317
• Molecular Formula: C37H42F3N9O5S
• Molecular Weight: 781.86 g/mol
• Exact Mass: 781.30
• IUPAC Name: 1-[6-[1-[(E)-3-[3-[4-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]prop-2-enyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
• SMILES: COc1nc(NC2CCN(S(=O)(=O)c3cccc(/C=C/CN4CCC(c5ccc6c(N7CCC(=O)NC7=O)nn(C)c6c5)CC4)c3)CC2)ncc1C(F)(F)F
• InChI: InChI=1S/C37H42F3N9O5S/c1-46-31-22-26(8-9-29(31)33(45-46)49-20-14-32(50)43-36(49)51)25-10-16-47(17-11-25)15-4-6-24-5-3-7-28(21-24)55(52,53)48-18-12-27(13-19-48)42-35-41-23-30(37(38,39)40)34(44-35)54-2/h3-9,21-23,25,27H,10-20H2,1-2H3,(H,41,42,44)(H,43,50,51)/b6-4+
• InChIKey: YJTICOIONDLNJH-GQCTYLIASA-N
• XLogP: 4.99
• TPSA: 154.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.86
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-[(E)-3-[3-[4-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]prop-2-enyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[6-[1-[(E)-3-[3-[4-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]prop-2-enyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (CID 178004317) is 1-[6-[1-[(E)-3-[3-[4-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]prop-2-enyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[6-[1-[(E)-3-[3-[4-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]prop-2-enyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[6-[1-[(E)-3-[3-[4-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]prop-2-enyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is COc1nc(NC2CCN(S(=O)(=O)c3cccc(/C=C/CN4CCC(c5ccc6c(N7CCC(=O)NC7=O)nn(C)c6c5)CC4)c3)CC2)ncc1C(F)(F)F.

What is the InChIKey of 1-[6-[1-[(E)-3-[3-[4-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]prop-2-enyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The InChIKey is YJTICOIONDLNJH-GQCTYLIASA-N. The full InChI is InChI=1S/C37H42F3N9O5S/c1-46-31-22-26(8-9-29(31)33(45-46)49-20-14-32(50)43-36(49)51)25-10-16-47(17-11-25)15-4-6-24-5-3-7-28(21-24)55(52,53)48-18-12-27(13-19-48)42-35-41-23-30(37(38,39)40)34(44-35)54-2/h3-9,21-23,25,27H,10-20H2,1-2H3,(H,41,42,44)(H,43,50,51)/b6-4+.

What are the key properties of 1-[6-[1-[(E)-3-[3-[4-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]prop-2-enyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

1-[6-[1-[(E)-3-[3-[4-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]prop-2-enyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 781.86 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[1-[(E)-3-[3-[4-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]prop-2-enyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 178004317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).