4-[5-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperidin-4-yl]-3-(difluoromethyl)indazol-1-yl]-N-methyl-5-oxopentanamide;ethane

C34H48F4N8O3S — CID 178017463

About 4-[5-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperidin-4-yl]-3-(difluoromethyl)indazol-1-yl]-N-methyl-5-oxopentanamide;ethane

4-[5-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperidin-4-yl]-3-(difluoromethyl)indazol-1-yl]-N-methyl-5-oxopentanamide;ethane (PubChem CID 178017463) has the molecular formula C34H48F4N8O3S and a molecular weight of 724.87 g/mol. Its IUPAC name is 4-[5-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperidin-4-yl]-3-(difluoromethyl)indazol-1-yl]-N-methyl-5-oxopentanamide;ethane.

Molecular Properties

• Compound Name: 4-[5-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperidin-4-yl]-3-(difluoromethyl)indazol-1-yl]-N-methyl-5-oxopentanamide;ethane
• PubChem CID: 178017463
• Molecular Formula: C34H48F4N8O3S
• Molecular Weight: 724.87 g/mol
• Exact Mass: 724.35
• IUPAC Name: 4-[5-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperidin-4-yl]-3-(difluoromethyl)indazol-1-yl]-N-methyl-5-oxopentanamide;ethane
• SMILES: CC.CNC(=O)CCC(C=O)n1nc(C(F)F)c2cc(C3CCN(CCCSN4CCC(Nc5ncc(OC(F)F)cn5)CC4)CC3)ccc21
• InChI: InChI=1S/C32H42F4N8O3S.C2H6/c1-37-28(46)6-4-24(20-45)44-27-5-3-22(17-26(27)29(41-44)30(33)34)21-7-12-42(13-8-21)11-2-16-48-43-14-9-23(10-15-43)40-32-38-18-25(19-39-32)47-31(35)36;1-2/h3,5,17-21,23-24,30-31H,2,4,6-16H2,1H3,(H,37,46)(H,38,39,40);1-2H3
• InChIKey: BLUWDYZAWODHQR-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 117.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.87
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 4-[5-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperidin-4-yl]-3-(difluoromethyl)indazol-1-yl]-N-methyl-5-oxopentanamide;ethane?

The IUPAC name of 4-[5-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperidin-4-yl]-3-(difluoromethyl)indazol-1-yl]-N-methyl-5-oxopentanamide;ethane (CID 178017463) is 4-[5-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperidin-4-yl]-3-(difluoromethyl)indazol-1-yl]-N-methyl-5-oxopentanamide;ethane.

What is the SMILES notation for 4-[5-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperidin-4-yl]-3-(difluoromethyl)indazol-1-yl]-N-methyl-5-oxopentanamide;ethane?

The canonical SMILES for 4-[5-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperidin-4-yl]-3-(difluoromethyl)indazol-1-yl]-N-methyl-5-oxopentanamide;ethane is CC.CNC(=O)CCC(C=O)n1nc(C(F)F)c2cc(C3CCN(CCCSN4CCC(Nc5ncc(OC(F)F)cn5)CC4)CC3)ccc21.

What is the InChIKey of 4-[5-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperidin-4-yl]-3-(difluoromethyl)indazol-1-yl]-N-methyl-5-oxopentanamide;ethane?

The InChIKey is BLUWDYZAWODHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42F4N8O3S.C2H6/c1-37-28(46)6-4-24(20-45)44-27-5-3-22(17-26(27)29(41-44)30(33)34)21-7-12-42(13-8-21)11-2-16-48-43-14-9-23(10-15-43)40-32-38-18-25(19-39-32)47-31(35)36;1-2/h3,5,17-21,23-24,30-31H,2,4,6-16H2,1H3,(H,37,46)(H,38,39,40);1-2H3.

What are the key properties of 4-[5-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperidin-4-yl]-3-(difluoromethyl)indazol-1-yl]-N-methyl-5-oxopentanamide;ethane?

4-[5-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperidin-4-yl]-3-(difluoromethyl)indazol-1-yl]-N-methyl-5-oxopentanamide;ethane has a molecular weight of 724.87 g/mol, XLogP of 6.45, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperidin-4-yl]-3-(difluoromethyl)indazol-1-yl]-N-methyl-5-oxopentanamide;ethane is sourced from PubChem (CID 178017463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).