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

C30H28F4N6O3S — CID 146528321

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

1-(4-cyclopropylphenyl)-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 146528321) has the molecular formula C30H28F4N6O3S and a molecular weight of 628.65 g/mol. Its IUPAC name is 1-(4-cyclopropylphenyl)-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-(4-cyclopropylphenyl)-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: 146528321
• Molecular Formula: C30H28F4N6O3S
• Molecular Weight: 628.65 g/mol
• Exact Mass: 628.19
• IUPAC Name: 1-(4-cyclopropylphenyl)-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)(Cc1ccc(C2CC2)cc1)Nc1c(F)cc(Oc2ncccc2-c2ccnc(N[C@@H]3CNC[C@@H](F)C3)n2)c(F)c1F
• InChI: InChI=1S/C30H28F4N6O3S/c31-20-12-21(15-35-14-20)38-30-37-11-9-24(39-30)22-2-1-10-36-29(22)43-25-13-23(32)28(27(34)26(25)33)40-44(41,42)16-17-3-5-18(6-4-17)19-7-8-19/h1-6,9-11,13,19-21,35,40H,7-8,12,14-16H2,(H,37,38,39)/t20-,21-/m0/s1
• InChIKey: VPTZKZWPAKZBHF-SFTDATJTSA-N
• XLogP: 5.68
• TPSA: 118.13 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	628.65
LogP ≤ 5	5.68
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-(4-cyclopropylphenyl)-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-(4-cyclopropylphenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide (CID 146528321) is 1-(4-cyclopropylphenyl)-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-(4-cyclopropylphenyl)-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-(4-cyclopropylphenyl)-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)(Cc1ccc(C2CC2)cc1)Nc1c(F)cc(Oc2ncccc2-c2ccnc(N[C@@H]3CNC[C@@H](F)C3)n2)c(F)c1F.

What is the InChIKey of 1-(4-cyclopropylphenyl)-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 VPTZKZWPAKZBHF-SFTDATJTSA-N. The full InChI is InChI=1S/C30H28F4N6O3S/c31-20-12-21(15-35-14-20)38-30-37-11-9-24(39-30)22-2-1-10-36-29(22)43-25-13-23(32)28(27(34)26(25)33)40-44(41,42)16-17-3-5-18(6-4-17)19-7-8-19/h1-6,9-11,13,19-21,35,40H,7-8,12,14-16H2,(H,37,38,39)/t20-,21-/m0/s1.

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

1-(4-cyclopropylphenyl)-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 628.65 g/mol, XLogP of 5.68, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-cyclopropylphenyl)-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 146528321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).