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

C31H41F2N9O5S — CID 178017743

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

1-[6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbutyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 178017743) has the molecular formula C31H41F2N9O5S and a molecular weight of 689.79 g/mol. Its IUPAC name is 1-[6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbutyl]piperidin-4-yl]-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]sulfonylbutyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 178017743
• Molecular Formula: C31H41F2N9O5S
• Molecular Weight: 689.79 g/mol
• Exact Mass: 689.29
• IUPAC Name: 1-[6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbutyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
• SMILES: CC(CCN1CCC(c2ccc3c(N4CCC(=O)NC4=O)nn(C)c3c2)CC1)S(=O)(=O)N1CCC(Nc2ncc(OC(F)F)cn2)CC1
• InChI: InChI=1S/C31H41F2N9O5S/c1-20(48(45,46)41-14-8-23(9-15-41)36-30-34-18-24(19-35-30)47-29(32)33)5-11-40-12-6-21(7-13-40)22-3-4-25-26(17-22)39(2)38-28(25)42-16-10-27(43)37-31(42)44/h3-4,17-21,23,29H,5-16H2,1-2H3,(H,34,35,36)(H,37,43,44)
• InChIKey: RNZPVEZIALYQAD-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 154.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.79
LogP ≤ 5	3.28
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]sulfonylbutyl]piperidin-4-yl]-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]sulfonylbutyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (CID 178017743) is 1-[6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbutyl]piperidin-4-yl]-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]sulfonylbutyl]piperidin-4-yl]-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]sulfonylbutyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is CC(CCN1CCC(c2ccc3c(N4CCC(=O)NC4=O)nn(C)c3c2)CC1)S(=O)(=O)N1CCC(Nc2ncc(OC(F)F)cn2)CC1.

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

The InChIKey is RNZPVEZIALYQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F2N9O5S/c1-20(48(45,46)41-14-8-23(9-15-41)36-30-34-18-24(19-35-30)47-29(32)33)5-11-40-12-6-21(7-13-40)22-3-4-25-26(17-22)39(2)38-28(25)42-16-10-27(43)37-31(42)44/h3-4,17-21,23,29H,5-16H2,1-2H3,(H,34,35,36)(H,37,43,44).

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

1-[6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbutyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 689.79 g/mol, XLogP of 3.28, 11 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]sulfonylbutyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 178017743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).