N-[2-fluoro-4-[1-[[2-(4-pyridin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]propan-2-yl]phenyl]methanesulfonamide

C26H30F4N6O2S — CID 151907271

About N-[2-fluoro-4-[1-[[2-(4-pyridin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]propan-2-yl]phenyl]methanesulfonamide

N-[2-fluoro-4-[1-[[2-(4-pyridin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]propan-2-yl]phenyl]methanesulfonamide (PubChem CID 151907271) has the molecular formula C26H30F4N6O2S and a molecular weight of 566.63 g/mol. Its IUPAC name is N-[2-fluoro-4-[1-[[2-(4-pyridin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]propan-2-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-fluoro-4-[1-[[2-(4-pyridin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]propan-2-yl]phenyl]methanesulfonamide
• PubChem CID: 151907271
• Molecular Formula: C26H30F4N6O2S
• Molecular Weight: 566.63 g/mol
• Exact Mass: 566.21
• IUPAC Name: N-[2-fluoro-4-[1-[[2-(4-pyridin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]propan-2-yl]phenyl]methanesulfonamide
• SMILES: CC(CNCc1ccc(C(F)(F)F)nc1N1CCN(c2ccccn2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
• InChI: InChI=1S/C26H30F4N6O2S/c1-18(19-6-8-22(21(27)15-19)34-39(2,37)38)16-31-17-20-7-9-23(26(28,29)30)33-25(20)36-13-11-35(12-14-36)24-5-3-4-10-32-24/h3-10,15,18,31,34H,11-14,16-17H2,1-2H3
• InChIKey: STZUNYAEASRRPI-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.63
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-[1-[[2-(4-pyridin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]propan-2-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[2-fluoro-4-[1-[[2-(4-pyridin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]propan-2-yl]phenyl]methanesulfonamide (CID 151907271) is N-[2-fluoro-4-[1-[[2-(4-pyridin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]propan-2-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[2-fluoro-4-[1-[[2-(4-pyridin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]propan-2-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[2-fluoro-4-[1-[[2-(4-pyridin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]propan-2-yl]phenyl]methanesulfonamide is CC(CNCc1ccc(C(F)(F)F)nc1N1CCN(c2ccccn2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1.

What is the InChIKey of N-[2-fluoro-4-[1-[[2-(4-pyridin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]propan-2-yl]phenyl]methanesulfonamide?

The InChIKey is STZUNYAEASRRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F4N6O2S/c1-18(19-6-8-22(21(27)15-19)34-39(2,37)38)16-31-17-20-7-9-23(26(28,29)30)33-25(20)36-13-11-35(12-14-36)24-5-3-4-10-32-24/h3-10,15,18,31,34H,11-14,16-17H2,1-2H3.

What are the key properties of N-[2-fluoro-4-[1-[[2-(4-pyridin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]propan-2-yl]phenyl]methanesulfonamide?

N-[2-fluoro-4-[1-[[2-(4-pyridin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]propan-2-yl]phenyl]methanesulfonamide has a molecular weight of 566.63 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-fluoro-4-[1-[[2-(4-pyridin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]propan-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 151907271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).