1-(4-isocyanophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5R)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide

C29H25F4N7O3S — CID 167358722

About 1-(4-isocyanophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5R)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide

1-(4-isocyanophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5R)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide (PubChem CID 167358722) has the molecular formula C29H25F4N7O3S and a molecular weight of 627.62 g/mol. Its IUPAC name is 1-(4-isocyanophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5R)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: 1-(4-isocyanophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5R)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide
• PubChem CID: 167358722
• Molecular Formula: C29H25F4N7O3S
• Molecular Weight: 627.62 g/mol
• Exact Mass: 627.17
• IUPAC Name: 1-(4-isocyanophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5R)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide
• SMILES: [C-]#[N+]c1ccc(CS(=O)(=O)Nc2c(F)cc(Oc3ncccc3-c3ccnc(N[C@@H]4CNC[C@H](CF)C4)n3)c(F)c2F)cc1
• InChI: InChI=1S/C29H25F4N7O3S/c1-34-19-6-4-17(5-7-19)16-44(41,42)40-27-22(31)12-24(25(32)26(27)33)43-28-21(3-2-9-36-28)23-8-10-37-29(39-23)38-20-11-18(13-30)14-35-15-20/h2-10,12,18,20,35,40H,11,13-16H2,(H,37,38,39)/t18-,20-/m0/s1
• InChIKey: AMEFOTQXQNNMDM-ICSRJNTNSA-N
• XLogP: 5.60
• TPSA: 122.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.62
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(4-isocyanophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5R)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide (CID 167358722) is 1-(4-isocyanophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5R)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide.

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

The canonical SMILES for 1-(4-isocyanophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5R)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide is [C-]#[N+]c1ccc(CS(=O)(=O)Nc2c(F)cc(Oc3ncccc3-c3ccnc(N[C@@H]4CNC[C@H](CF)C4)n3)c(F)c2F)cc1.

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

The InChIKey is AMEFOTQXQNNMDM-ICSRJNTNSA-N. The full InChI is InChI=1S/C29H25F4N7O3S/c1-34-19-6-4-17(5-7-19)16-44(41,42)40-27-22(31)12-24(25(32)26(27)33)43-28-21(3-2-9-36-28)23-8-10-37-29(39-23)38-20-11-18(13-30)14-35-15-20/h2-10,12,18,20,35,40H,11,13-16H2,(H,37,38,39)/t18-,20-/m0/s1.

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

1-(4-isocyanophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5R)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide has a molecular weight of 627.62 g/mol, XLogP of 5.60, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-isocyanophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5R)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide is sourced from PubChem (CID 167358722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).