1-[2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-5-methylphenyl]-1-phenylethanesulfonamide;hydrochloride

C29H30ClF3N6O3S — CID 171771714

About 1-[2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-5-methylphenyl]-1-phenylethanesulfonamide;hydrochloride

1-[2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-5-methylphenyl]-1-phenylethanesulfonamide;hydrochloride (PubChem CID 171771714) has the molecular formula C29H30ClF3N6O3S and a molecular weight of 635.11 g/mol. Its IUPAC name is 1-[2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-5-methylphenyl]-1-phenylethanesulfonamide;hydrochloride.

Molecular Properties

• Compound Name: 1-[2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-5-methylphenyl]-1-phenylethanesulfonamide;hydrochloride
• PubChem CID: 171771714
• Molecular Formula: C29H30ClF3N6O3S
• Molecular Weight: 635.11 g/mol
• Exact Mass: 634.17
• IUPAC Name: 1-[2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-5-methylphenyl]-1-phenylethanesulfonamide;hydrochloride
• SMILES: Cc1cc(C(C)(c2ccccc2)S(N)(=O)=O)c(F)c(F)c1Oc1ncccc1-c1ccnc(N[C@@H]2CNC[C@@H](F)C2)n1.Cl
• InChI: InChI=1S/C29H29F3N6O3S.ClH/c1-17-13-22(29(2,42(33,39)40)18-7-4-3-5-8-18)24(31)25(32)26(17)41-27-21(9-6-11-35-27)23-10-12-36-28(38-23)37-20-14-19(30)15-34-16-20;/h3-13,19-20,34H,14-16H2,1-2H3,(H2,33,39,40)(H,36,37,38);1H/t19-,20-,29?;/m0./s1
• InChIKey: VDQVGXLMPXUGHG-WTWUQRGZSA-N
• XLogP: 5.00
• TPSA: 132.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.11
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-5-methylphenyl]-1-phenylethanesulfonamide;hydrochloride?

The IUPAC name of 1-[2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-5-methylphenyl]-1-phenylethanesulfonamide;hydrochloride (CID 171771714) is 1-[2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-5-methylphenyl]-1-phenylethanesulfonamide;hydrochloride.

What is the SMILES notation for 1-[2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-5-methylphenyl]-1-phenylethanesulfonamide;hydrochloride?

The canonical SMILES for 1-[2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-5-methylphenyl]-1-phenylethanesulfonamide;hydrochloride is Cc1cc(C(C)(c2ccccc2)S(N)(=O)=O)c(F)c(F)c1Oc1ncccc1-c1ccnc(N[C@@H]2CNC[C@@H](F)C2)n1.Cl.

What is the InChIKey of 1-[2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-5-methylphenyl]-1-phenylethanesulfonamide;hydrochloride?

The InChIKey is VDQVGXLMPXUGHG-WTWUQRGZSA-N. The full InChI is InChI=1S/C29H29F3N6O3S.ClH/c1-17-13-22(29(2,42(33,39)40)18-7-4-3-5-8-18)24(31)25(32)26(17)41-27-21(9-6-11-35-27)23-10-12-36-28(38-23)37-20-14-19(30)15-34-16-20;/h3-13,19-20,34H,14-16H2,1-2H3,(H2,33,39,40)(H,36,37,38);1H/t19-,20-,29?;/m0./s1.

What are the key properties of 1-[2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-5-methylphenyl]-1-phenylethanesulfonamide;hydrochloride?

1-[2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-5-methylphenyl]-1-phenylethanesulfonamide;hydrochloride has a molecular weight of 635.11 g/mol, XLogP of 5.00, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-5-methylphenyl]-1-phenylethanesulfonamide;hydrochloride is sourced from PubChem (CID 171771714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).