1-[6-[1-[dideuterio-[3-[3-fluoro-4-[[8-propan-2-yloxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]amino]phenyl]sulfonylphenyl]methyl]piperidin-4-yl]-7-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

C41H40F2N12O5S — CID 178164159

About 1-[6-[1-[dideuterio-[3-[3-fluoro-4-[[8-propan-2-yloxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]amino]phenyl]sulfonylphenyl]methyl]piperidin-4-yl]-7-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

1-[6-[1-[dideuterio-[3-[3-fluoro-4-[[8-propan-2-yloxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]amino]phenyl]sulfonylphenyl]methyl]piperidin-4-yl]-7-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 178164159) has the molecular formula C41H40F2N12O5S and a molecular weight of 852.93 g/mol. Its IUPAC name is 1-[6-[1-[dideuterio-[3-[3-fluoro-4-[[8-propan-2-yloxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]amino]phenyl]sulfonylphenyl]methyl]piperidin-4-yl]-7-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[6-[1-[dideuterio-[3-[3-fluoro-4-[[8-propan-2-yloxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]amino]phenyl]sulfonylphenyl]methyl]piperidin-4-yl]-7-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 178164159
• Molecular Formula: C41H40F2N12O5S
• Molecular Weight: 852.93 g/mol
• Exact Mass: 852.31
• IUPAC Name: 1-[6-[1-[dideuterio-[3-[3-fluoro-4-[[8-propan-2-yloxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]amino]phenyl]sulfonylphenyl]methyl]piperidin-4-yl]-7-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
• SMILES: [2H]C([2H])(c1cccc(S(=O)(=O)c2ccc(Nc3nc4c(OC(C)C)c(-c5cn[nH]c5)ncn4n3)c(F)c2)c1)N1CCC(c2ccc3c(N4CCC(=O)NC4=O)nn(C)c3c2F)CC1
• InChI: InChI=1S/C41H40F2N12O5S/c1-23(2)60-37-35(26-19-45-46-20-26)44-22-55-39(37)49-40(51-55)47-32-10-7-28(18-31(32)42)61(58,59)27-6-4-5-24(17-27)21-53-14-11-25(12-15-53)29-8-9-30-36(34(29)43)52(3)50-38(30)54-16-13-33(56)48-41(54)57/h4-10,17-20,22-23,25H,11-16,21H2,1-3H3,(H,45,46)(H,47,51)(H,48,56,57)/i21D2
• InChIKey: XBMYHHMJUNJMPX-GQZVJHRESA-N
• XLogP: 5.87
• TPSA: 197.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.93
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-[dideuterio-[3-[3-fluoro-4-[[8-propan-2-yloxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]amino]phenyl]sulfonylphenyl]methyl]piperidin-4-yl]-7-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[6-[1-[dideuterio-[3-[3-fluoro-4-[[8-propan-2-yloxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]amino]phenyl]sulfonylphenyl]methyl]piperidin-4-yl]-7-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (CID 178164159) is 1-[6-[1-[dideuterio-[3-[3-fluoro-4-[[8-propan-2-yloxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]amino]phenyl]sulfonylphenyl]methyl]piperidin-4-yl]-7-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[6-[1-[dideuterio-[3-[3-fluoro-4-[[8-propan-2-yloxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]amino]phenyl]sulfonylphenyl]methyl]piperidin-4-yl]-7-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[6-[1-[dideuterio-[3-[3-fluoro-4-[[8-propan-2-yloxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]amino]phenyl]sulfonylphenyl]methyl]piperidin-4-yl]-7-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is [2H]C([2H])(c1cccc(S(=O)(=O)c2ccc(Nc3nc4c(OC(C)C)c(-c5cn[nH]c5)ncn4n3)c(F)c2)c1)N1CCC(c2ccc3c(N4CCC(=O)NC4=O)nn(C)c3c2F)CC1.

What is the InChIKey of 1-[6-[1-[dideuterio-[3-[3-fluoro-4-[[8-propan-2-yloxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]amino]phenyl]sulfonylphenyl]methyl]piperidin-4-yl]-7-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The InChIKey is XBMYHHMJUNJMPX-GQZVJHRESA-N. The full InChI is InChI=1S/C41H40F2N12O5S/c1-23(2)60-37-35(26-19-45-46-20-26)44-22-55-39(37)49-40(51-55)47-32-10-7-28(18-31(32)42)61(58,59)27-6-4-5-24(17-27)21-53-14-11-25(12-15-53)29-8-9-30-36(34(29)43)52(3)50-38(30)54-16-13-33(56)48-41(54)57/h4-10,17-20,22-23,25H,11-16,21H2,1-3H3,(H,45,46)(H,47,51)(H,48,56,57)/i21D2.

What are the key properties of 1-[6-[1-[dideuterio-[3-[3-fluoro-4-[[8-propan-2-yloxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]amino]phenyl]sulfonylphenyl]methyl]piperidin-4-yl]-7-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

1-[6-[1-[dideuterio-[3-[3-fluoro-4-[[8-propan-2-yloxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]amino]phenyl]sulfonylphenyl]methyl]piperidin-4-yl]-7-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 852.93 g/mol, XLogP of 5.87, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[1-[dideuterio-[3-[3-fluoro-4-[[8-propan-2-yloxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]amino]phenyl]sulfonylphenyl]methyl]piperidin-4-yl]-7-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 178164159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).