N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-(trifluoromethoxy)benzenesulfonamide

C27H23F5N6O4S — CID 146529208

About N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-(trifluoromethoxy)benzenesulfonamide

N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-(trifluoromethoxy)benzenesulfonamide (PubChem CID 146529208) has the molecular formula C27H23F5N6O4S and a molecular weight of 622.58 g/mol. Its IUPAC name is N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-(trifluoromethoxy)benzenesulfonamide
• PubChem CID: 146529208
• Molecular Formula: C27H23F5N6O4S
• Molecular Weight: 622.58 g/mol
• Exact Mass: 622.14
• IUPAC Name: N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-(trifluoromethoxy)benzenesulfonamide
• SMILES: O=S(=O)(Nc1ccc(Oc2ncccc2-c2ccnc(N[C@H]3CCCNC3)n2)c(F)c1F)c1cccc(OC(F)(F)F)c1
• InChI: InChI=1S/C27H23F5N6O4S/c28-23-21(38-43(39,40)18-6-1-5-17(14-18)42-27(30,31)32)8-9-22(24(23)29)41-25-19(7-3-12-34-25)20-10-13-35-26(37-20)36-16-4-2-11-33-15-16/h1,3,5-10,12-14,16,33,38H,2,4,11,15H2,(H,35,36,37)/t16-/m0/s1
• InChIKey: RYLNUBFESHINLG-INIZCTEOSA-N
• XLogP: 5.47
• TPSA: 127.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.58
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-(trifluoromethoxy)benzenesulfonamide?

The IUPAC name of N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-(trifluoromethoxy)benzenesulfonamide (CID 146529208) is N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-(trifluoromethoxy)benzenesulfonamide.

What is the SMILES notation for N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-(trifluoromethoxy)benzenesulfonamide?

The canonical SMILES for N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(Nc1ccc(Oc2ncccc2-c2ccnc(N[C@H]3CCCNC3)n2)c(F)c1F)c1cccc(OC(F)(F)F)c1.

What is the InChIKey of N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-(trifluoromethoxy)benzenesulfonamide?

The InChIKey is RYLNUBFESHINLG-INIZCTEOSA-N. The full InChI is InChI=1S/C27H23F5N6O4S/c28-23-21(38-43(39,40)18-6-1-5-17(14-18)42-27(30,31)32)8-9-22(24(23)29)41-25-19(7-3-12-34-25)20-10-13-35-26(37-20)36-16-4-2-11-33-15-16/h1,3,5-10,12-14,16,33,38H,2,4,11,15H2,(H,35,36,37)/t16-/m0/s1.

What are the key properties of N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-(trifluoromethoxy)benzenesulfonamide?

N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 622.58 g/mol, XLogP of 5.47, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 146529208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).