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

C24H23F5N6O3S — CID 167358696

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

1-(1-fluorocyclopropyl)-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 167358696) has the molecular formula C24H23F5N6O3S and a molecular weight of 570.54 g/mol. Its IUPAC name is 1-(1-fluorocyclopropyl)-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-(1-fluorocyclopropyl)-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: 167358696
• Molecular Formula: C24H23F5N6O3S
• Molecular Weight: 570.54 g/mol
• Exact Mass: 570.15
• IUPAC Name: 1-(1-fluorocyclopropyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide
• SMILES: O=S(=O)(CC1(F)CC1)Nc1c(F)cc(Oc2ncccc2-c2ccnc(N[C@@H]3CNC[C@@H](F)C3)n2)c(F)c1F
• InChI: InChI=1S/C24H23F5N6O3S/c25-13-8-14(11-30-10-13)33-23-32-7-3-17(34-23)15-2-1-6-31-22(15)38-18-9-16(26)21(20(28)19(18)27)35-39(36,37)12-24(29)4-5-24/h1-3,6-7,9,13-14,30,35H,4-5,8,10-12H2,(H,32,33,34)/t13-,14-/m0/s1
• InChIKey: DHEFTTGWPGQIGA-KBPBESRZSA-N
• XLogP: 4.10
• TPSA: 118.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.54
LogP ≤ 5	4.10
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 1-(1-fluorocyclopropyl)-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-(1-fluorocyclopropyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide (CID 167358696) is 1-(1-fluorocyclopropyl)-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-(1-fluorocyclopropyl)-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-(1-fluorocyclopropyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide is O=S(=O)(CC1(F)CC1)Nc1c(F)cc(Oc2ncccc2-c2ccnc(N[C@@H]3CNC[C@@H](F)C3)n2)c(F)c1F.

What is the InChIKey of 1-(1-fluorocyclopropyl)-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 DHEFTTGWPGQIGA-KBPBESRZSA-N. The full InChI is InChI=1S/C24H23F5N6O3S/c25-13-8-14(11-30-10-13)33-23-32-7-3-17(34-23)15-2-1-6-31-22(15)38-18-9-16(26)21(20(28)19(18)27)35-39(36,37)12-24(29)4-5-24/h1-3,6-7,9,13-14,30,35H,4-5,8,10-12H2,(H,32,33,34)/t13-,14-/m0/s1.

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

1-(1-fluorocyclopropyl)-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 570.54 g/mol, XLogP of 4.10, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-fluorocyclopropyl)-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 167358696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).