1-(4-chloro-2-cyanophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide

C28H22ClF4N7O3S — CID 167358710

About 1-(4-chloro-2-cyanophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide

1-(4-chloro-2-cyanophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide (PubChem CID 167358710) has the molecular formula C28H22ClF4N7O3S and a molecular weight of 648.04 g/mol. Its IUPAC name is 1-(4-chloro-2-cyanophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: 1-(4-chloro-2-cyanophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide
• PubChem CID: 167358710
• Molecular Formula: C28H22ClF4N7O3S
• Molecular Weight: 648.04 g/mol
• Exact Mass: 647.11
• IUPAC Name: 1-(4-chloro-2-cyanophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide
• SMILES: N#Cc1cc(Cl)ccc1CS(=O)(=O)Nc1c(F)cc(Oc2ncccc2-c2ccnc(N[C@@H]3CNC[C@@H](F)C3)n2)c(F)c1F
• InChI: InChI=1S/C28H22ClF4N7O3S/c29-17-4-3-15(16(8-17)11-34)14-44(41,42)40-26-21(31)10-23(24(32)25(26)33)43-27-20(2-1-6-36-27)22-5-7-37-28(39-22)38-19-9-18(30)12-35-13-19/h1-8,10,18-19,35,40H,9,12-14H2,(H,37,38,39)/t18-,19-/m0/s1
• InChIKey: ZAFIFTKDNHVSDZ-OALUTQOASA-N
• XLogP: 5.33
• TPSA: 141.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.04
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-cyanophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide?

The IUPAC name of 1-(4-chloro-2-cyanophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide (CID 167358710) is 1-(4-chloro-2-cyanophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide.

What is the SMILES notation for 1-(4-chloro-2-cyanophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide?

The canonical SMILES for 1-(4-chloro-2-cyanophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide is N#Cc1cc(Cl)ccc1CS(=O)(=O)Nc1c(F)cc(Oc2ncccc2-c2ccnc(N[C@@H]3CNC[C@@H](F)C3)n2)c(F)c1F.

What is the InChIKey of 1-(4-chloro-2-cyanophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide?

The InChIKey is ZAFIFTKDNHVSDZ-OALUTQOASA-N. The full InChI is InChI=1S/C28H22ClF4N7O3S/c29-17-4-3-15(16(8-17)11-34)14-44(41,42)40-26-21(31)10-23(24(32)25(26)33)43-27-20(2-1-6-36-27)22-5-7-37-28(39-22)38-19-9-18(30)12-35-13-19/h1-8,10,18-19,35,40H,9,12-14H2,(H,37,38,39)/t18-,19-/m0/s1.

What are the key properties of 1-(4-chloro-2-cyanophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide?

1-(4-chloro-2-cyanophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide has a molecular weight of 648.04 g/mol, XLogP of 5.33, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chloro-2-cyanophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide is sourced from PubChem (CID 167358710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).