N-[3-chloro-2,5,6-trifluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]benzenesulfonamide

C27H25ClF4N6O3S — CID 178181214

About N-[3-chloro-2,5,6-trifluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]benzenesulfonamide

N-[3-chloro-2,5,6-trifluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]benzenesulfonamide (PubChem CID 178181214) has the molecular formula C27H25ClF4N6O3S and a molecular weight of 625.05 g/mol. Its IUPAC name is N-[3-chloro-2,5,6-trifluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-chloro-2,5,6-trifluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
• PubChem CID: 178181214
• Molecular Formula: C27H25ClF4N6O3S
• Molecular Weight: 625.05 g/mol
• Exact Mass: 624.13
• IUPAC Name: N-[3-chloro-2,5,6-trifluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
• SMILES: CC(C)n1c(=O)c(-c2c(F)c(F)c(NS(=O)(=O)c3ccccc3)c(F)c2Cl)cc2cnc(N[C@@H]3CNC[C@@H](F)C3)nc21
• InChI: InChI=1S/C27H25ClF4N6O3S/c1-13(2)38-25-14(10-34-27(36-25)35-16-9-15(29)11-33-12-16)8-18(26(38)39)19-20(28)22(31)24(23(32)21(19)30)37-42(40,41)17-6-4-3-5-7-17/h3-8,10,13,15-16,33,37H,9,11-12H2,1-2H3,(H,34,35,36)/t15-,16-/m0/s1
• InChIKey: CAZBJUUUIKJGQU-HOTGVXAUSA-N
• XLogP: 5.02
• TPSA: 118.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.05
LogP ≤ 5	5.02
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-[3-chloro-2,5,6-trifluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]benzenesulfonamide?

The IUPAC name of N-[3-chloro-2,5,6-trifluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]benzenesulfonamide (CID 178181214) is N-[3-chloro-2,5,6-trifluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]benzenesulfonamide.

What is the SMILES notation for N-[3-chloro-2,5,6-trifluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]benzenesulfonamide?

The canonical SMILES for N-[3-chloro-2,5,6-trifluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]benzenesulfonamide is CC(C)n1c(=O)c(-c2c(F)c(F)c(NS(=O)(=O)c3ccccc3)c(F)c2Cl)cc2cnc(N[C@@H]3CNC[C@@H](F)C3)nc21.

What is the InChIKey of N-[3-chloro-2,5,6-trifluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]benzenesulfonamide?

The InChIKey is CAZBJUUUIKJGQU-HOTGVXAUSA-N. The full InChI is InChI=1S/C27H25ClF4N6O3S/c1-13(2)38-25-14(10-34-27(36-25)35-16-9-15(29)11-33-12-16)8-18(26(38)39)19-20(28)22(31)24(23(32)21(19)30)37-42(40,41)17-6-4-3-5-7-17/h3-8,10,13,15-16,33,37H,9,11-12H2,1-2H3,(H,34,35,36)/t15-,16-/m0/s1.

What are the key properties of N-[3-chloro-2,5,6-trifluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]benzenesulfonamide?

N-[3-chloro-2,5,6-trifluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]benzenesulfonamide has a molecular weight of 625.05 g/mol, XLogP of 5.02, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-2,5,6-trifluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 178181214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).