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

C27H23ClF4N6O3S — CID 146528337

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

N-[6-chloro-2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-(2-fluorophenyl)methanesulfonamide (PubChem CID 146528337) has the molecular formula C27H23ClF4N6O3S and a molecular weight of 623.03 g/mol. Its IUPAC name is N-[6-chloro-2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-(2-fluorophenyl)methanesulfonamide.

Molecular Properties

• Compound Name: N-[6-chloro-2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-(2-fluorophenyl)methanesulfonamide
• PubChem CID: 146528337
• Molecular Formula: C27H23ClF4N6O3S
• Molecular Weight: 623.03 g/mol
• Exact Mass: 622.12
• IUPAC Name: N-[6-chloro-2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-(2-fluorophenyl)methanesulfonamide
• SMILES: O=S(=O)(Cc1ccccc1F)Nc1c(Cl)cc(Oc2ncccc2-c2ccnc(N[C@@H]3CNC[C@@H](F)C3)n2)c(F)c1F
• InChI: InChI=1S/C27H23ClF4N6O3S/c28-19-11-22(23(31)24(32)25(19)38-42(39,40)14-15-4-1-2-6-20(15)30)41-26-18(5-3-8-34-26)21-7-9-35-27(37-21)36-17-10-16(29)12-33-13-17/h1-9,11,16-17,33,38H,10,12-14H2,(H,35,36,37)/t16-,17-/m0/s1
• InChIKey: MHHFZAFDXKDXCM-IRXDYDNUSA-N
• XLogP: 5.46
• TPSA: 118.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.03
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[6-chloro-2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-(2-fluorophenyl)methanesulfonamide (CID 146528337) is N-[6-chloro-2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-(2-fluorophenyl)methanesulfonamide.

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

The canonical SMILES for N-[6-chloro-2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-(2-fluorophenyl)methanesulfonamide is O=S(=O)(Cc1ccccc1F)Nc1c(Cl)cc(Oc2ncccc2-c2ccnc(N[C@@H]3CNC[C@@H](F)C3)n2)c(F)c1F.

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

The InChIKey is MHHFZAFDXKDXCM-IRXDYDNUSA-N. The full InChI is InChI=1S/C27H23ClF4N6O3S/c28-19-11-22(23(31)24(32)25(19)38-42(39,40)14-15-4-1-2-6-20(15)30)41-26-18(5-3-8-34-26)21-7-9-35-27(37-21)36-17-10-16(29)12-33-13-17/h1-9,11,16-17,33,38H,10,12-14H2,(H,35,36,37)/t16-,17-/m0/s1.

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

N-[6-chloro-2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-(2-fluorophenyl)methanesulfonamide has a molecular weight of 623.03 g/mol, XLogP of 5.46, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-chloro-2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-(2-fluorophenyl)methanesulfonamide is sourced from PubChem (CID 146528337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).