2-[4-[4-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperazin-1-yl]phenyl]pentanedial

C37H40F6N8O3S — CID 170639668

About 2-[4-[4-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperazin-1-yl]phenyl]pentanedial

2-[4-[4-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperazin-1-yl]phenyl]pentanedial (PubChem CID 170639668) has the molecular formula C37H40F6N8O3S and a molecular weight of 790.84 g/mol. Its IUPAC name is 2-[4-[4-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperazin-1-yl]phenyl]pentanedial.

Molecular Properties

• Compound Name: 2-[4-[4-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperazin-1-yl]phenyl]pentanedial
• PubChem CID: 170639668
• Molecular Formula: C37H40F6N8O3S
• Molecular Weight: 790.84 g/mol
• Exact Mass: 790.28
• IUPAC Name: 2-[4-[4-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperazin-1-yl]phenyl]pentanedial
• SMILES: O=CCCC(C=O)c1ccc(N2CCN(Cc3cccc(S(=O)N4CCC(Nc5ncc(C(F)(F)F)c(-c6cnn(CC(F)(F)F)c6)n5)CC4)c3)CC2)cc1
• InChI: InChI=1S/C37H40F6N8O3S/c38-36(39,40)25-50-23-29(20-45-50)34-33(37(41,42)43)21-44-35(47-34)46-30-10-12-51(13-11-30)55(54)32-5-1-3-26(19-32)22-48-14-16-49(17-15-48)31-8-6-27(7-9-31)28(24-53)4-2-18-52/h1,3,5-9,18-21,23-24,28,30H,2,4,10-17,22,25H2,(H,44,46,47)
• InChIKey: SKGPAGOATKTKTD-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 116.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.84
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperazin-1-yl]phenyl]pentanedial?

The IUPAC name of 2-[4-[4-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperazin-1-yl]phenyl]pentanedial (CID 170639668) is 2-[4-[4-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperazin-1-yl]phenyl]pentanedial.

What is the SMILES notation for 2-[4-[4-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperazin-1-yl]phenyl]pentanedial?

The canonical SMILES for 2-[4-[4-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperazin-1-yl]phenyl]pentanedial is O=CCCC(C=O)c1ccc(N2CCN(Cc3cccc(S(=O)N4CCC(Nc5ncc(C(F)(F)F)c(-c6cnn(CC(F)(F)F)c6)n5)CC4)c3)CC2)cc1.

What is the InChIKey of 2-[4-[4-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperazin-1-yl]phenyl]pentanedial?

The InChIKey is SKGPAGOATKTKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F6N8O3S/c38-36(39,40)25-50-23-29(20-45-50)34-33(37(41,42)43)21-44-35(47-34)46-30-10-12-51(13-11-30)55(54)32-5-1-3-26(19-32)22-48-14-16-49(17-15-48)31-8-6-27(7-9-31)28(24-53)4-2-18-52/h1,3,5-9,18-21,23-24,28,30H,2,4,10-17,22,25H2,(H,44,46,47).

What are the key properties of 2-[4-[4-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperazin-1-yl]phenyl]pentanedial?

2-[4-[4-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperazin-1-yl]phenyl]pentanedial has a molecular weight of 790.84 g/mol, XLogP of 6.10, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperazin-1-yl]phenyl]pentanedial is sourced from PubChem (CID 170639668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).