N-[2,3,5-trifluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylpyrido[3,2-d]pyrimidin-6-yl]phenyl]benzenesulfonamide

C27H26F4N6O2S — CID 164801936

About N-[2,3,5-trifluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylpyrido[3,2-d]pyrimidin-6-yl]phenyl]benzenesulfonamide

N-[2,3,5-trifluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylpyrido[3,2-d]pyrimidin-6-yl]phenyl]benzenesulfonamide (PubChem CID 164801936) has the molecular formula C27H26F4N6O2S and a molecular weight of 574.60 g/mol. Its IUPAC name is N-[2,3,5-trifluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylpyrido[3,2-d]pyrimidin-6-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[2,3,5-trifluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylpyrido[3,2-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
• PubChem CID: 164801936
• Molecular Formula: C27H26F4N6O2S
• Molecular Weight: 574.60 g/mol
• Exact Mass: 574.18
• IUPAC Name: N-[2,3,5-trifluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylpyrido[3,2-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
• SMILES: CC(C)c1cc(-c2c(F)cc(NS(=O)(=O)c3ccccc3)c(F)c2F)nc2cnc(N[C@@H]3CNC[C@@H](F)C3)nc12
• InChI: InChI=1S/C27H26F4N6O2S/c1-14(2)18-9-20(35-22-13-33-27(36-26(18)22)34-16-8-15(28)11-32-12-16)23-19(29)10-21(24(30)25(23)31)37-40(38,39)17-6-4-3-5-7-17/h3-7,9-10,13-16,32,37H,8,11-12H2,1-2H3,(H,33,34,36)/t15-,16-/m0/s1
• InChIKey: RTBVMENBYMJBJE-HOTGVXAUSA-N
• XLogP: 5.15
• TPSA: 108.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.60
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2,3,5-trifluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylpyrido[3,2-d]pyrimidin-6-yl]phenyl]benzenesulfonamide?

The IUPAC name of N-[2,3,5-trifluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylpyrido[3,2-d]pyrimidin-6-yl]phenyl]benzenesulfonamide (CID 164801936) is N-[2,3,5-trifluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylpyrido[3,2-d]pyrimidin-6-yl]phenyl]benzenesulfonamide.

What is the SMILES notation for N-[2,3,5-trifluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylpyrido[3,2-d]pyrimidin-6-yl]phenyl]benzenesulfonamide?

The canonical SMILES for N-[2,3,5-trifluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylpyrido[3,2-d]pyrimidin-6-yl]phenyl]benzenesulfonamide is CC(C)c1cc(-c2c(F)cc(NS(=O)(=O)c3ccccc3)c(F)c2F)nc2cnc(N[C@@H]3CNC[C@@H](F)C3)nc12.

What is the InChIKey of N-[2,3,5-trifluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylpyrido[3,2-d]pyrimidin-6-yl]phenyl]benzenesulfonamide?

The InChIKey is RTBVMENBYMJBJE-HOTGVXAUSA-N. The full InChI is InChI=1S/C27H26F4N6O2S/c1-14(2)18-9-20(35-22-13-33-27(36-26(18)22)34-16-8-15(28)11-32-12-16)23-19(29)10-21(24(30)25(23)31)37-40(38,39)17-6-4-3-5-7-17/h3-7,9-10,13-16,32,37H,8,11-12H2,1-2H3,(H,33,34,36)/t15-,16-/m0/s1.

What are the key properties of N-[2,3,5-trifluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylpyrido[3,2-d]pyrimidin-6-yl]phenyl]benzenesulfonamide?

N-[2,3,5-trifluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylpyrido[3,2-d]pyrimidin-6-yl]phenyl]benzenesulfonamide has a molecular weight of 574.60 g/mol, XLogP of 5.15, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,3,5-trifluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylpyrido[3,2-d]pyrimidin-6-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 164801936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).