6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperidin-4-yl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazole-5-carbonitrile

C31H38F2N10O3S — CID 178017605

About 6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperidin-4-yl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazole-5-carbonitrile

6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperidin-4-yl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazole-5-carbonitrile (PubChem CID 178017605) has the molecular formula C31H38F2N10O3S and a molecular weight of 668.78 g/mol. Its IUPAC name is 6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperidin-4-yl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazole-5-carbonitrile.

Molecular Properties

• Compound Name: 6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperidin-4-yl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazole-5-carbonitrile
• PubChem CID: 178017605
• Molecular Formula: C31H38F2N10O3S
• Molecular Weight: 668.78 g/mol
• Exact Mass: 668.28
• IUPAC Name: 6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperidin-4-yl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazole-5-carbonitrile
• SMILES: Cn1nc(N2CCC(=O)NC2=O)c2cc(C#N)c(C3CCN(CCCSN4CCC(Nc5ncc(OC(F)F)cn5)CC4)CC3)cc21
• InChI: InChI=1S/C31H38F2N10O3S/c1-40-26-16-24(21(17-34)15-25(26)28(39-40)43-13-7-27(44)38-31(43)45)20-3-9-41(10-4-20)8-2-14-47-42-11-5-22(6-12-42)37-30-35-18-23(19-36-30)46-29(32)33/h15-16,18-20,22,29H,2-14H2,1H3,(H,35,36,37)(H,38,44,45)
• InChIKey: HZYDWHKNXVKBRR-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 144.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.78
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperidin-4-yl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazole-5-carbonitrile?

The IUPAC name of 6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperidin-4-yl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazole-5-carbonitrile (CID 178017605) is 6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperidin-4-yl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazole-5-carbonitrile.

What is the SMILES notation for 6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperidin-4-yl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazole-5-carbonitrile?

The canonical SMILES for 6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperidin-4-yl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazole-5-carbonitrile is Cn1nc(N2CCC(=O)NC2=O)c2cc(C#N)c(C3CCN(CCCSN4CCC(Nc5ncc(OC(F)F)cn5)CC4)CC3)cc21.

What is the InChIKey of 6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperidin-4-yl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazole-5-carbonitrile?

The InChIKey is HZYDWHKNXVKBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F2N10O3S/c1-40-26-16-24(21(17-34)15-25(26)28(39-40)43-13-7-27(44)38-31(43)45)20-3-9-41(10-4-20)8-2-14-47-42-11-5-22(6-12-42)37-30-35-18-23(19-36-30)46-29(32)33/h15-16,18-20,22,29H,2-14H2,1H3,(H,35,36,37)(H,38,44,45).

What are the key properties of 6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperidin-4-yl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazole-5-carbonitrile?

6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperidin-4-yl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazole-5-carbonitrile has a molecular weight of 668.78 g/mol, XLogP of 4.08, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperidin-4-yl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazole-5-carbonitrile is sourced from PubChem (CID 178017605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).