1-[6-[1-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

C34H38F3N9O5S — CID 171565595

About 1-[6-[1-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

1-[6-[1-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 171565595) has the molecular formula C34H38F3N9O5S and a molecular weight of 741.80 g/mol. Its IUPAC name is 1-[6-[1-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[6-[1-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 171565595
• Molecular Formula: C34H38F3N9O5S
• Molecular Weight: 741.80 g/mol
• Exact Mass: 741.27
• IUPAC Name: 1-[6-[1-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
• SMILES: Cn1nc(N2CCC(=O)NC2=O)c2cc(F)c(C3CCN(Cc4cccc(S(=O)(=O)N5CCC(Nc6ncc(OC(F)F)cn6)CC5)c4)CC3)cc21
• InChI: InChI=1S/C34H38F3N9O5S/c1-43-29-17-26(28(35)16-27(29)31(42-43)46-14-9-30(47)41-34(46)48)22-5-10-44(11-6-22)20-21-3-2-4-25(15-21)52(49,50)45-12-7-23(8-13-45)40-33-38-18-24(19-39-33)51-32(36)37/h2-4,15-19,22-23,32H,5-14,20H2,1H3,(H,38,39,40)(H,41,47,48)
• InChIKey: KMXOPVQOXBFBKN-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 154.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.80
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[6-[1-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (CID 171565595) is 1-[6-[1-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[6-[1-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[6-[1-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is Cn1nc(N2CCC(=O)NC2=O)c2cc(F)c(C3CCN(Cc4cccc(S(=O)(=O)N5CCC(Nc6ncc(OC(F)F)cn6)CC5)c4)CC3)cc21.

What is the InChIKey of 1-[6-[1-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The InChIKey is KMXOPVQOXBFBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F3N9O5S/c1-43-29-17-26(28(35)16-27(29)31(42-43)46-14-9-30(47)41-34(46)48)22-5-10-44(11-6-22)20-21-3-2-4-25(15-21)52(49,50)45-12-7-23(8-13-45)40-33-38-18-24(19-39-33)51-32(36)37/h2-4,15-19,22-23,32H,5-14,20H2,1H3,(H,38,39,40)(H,41,47,48).

What are the key properties of 1-[6-[1-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

1-[6-[1-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 741.80 g/mol, XLogP of 4.19, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[1-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171565595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).