N-[(2S)-1-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]acetamide

C30H25F3N6O3S2 — CID 163917844

About N-[(2S)-1-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]acetamide

N-[(2S)-1-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]acetamide (PubChem CID 163917844) has the molecular formula C30H25F3N6O3S2 and a molecular weight of 638.70 g/mol. Its IUPAC name is N-[(2S)-1-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]acetamide
• PubChem CID: 163917844
• Molecular Formula: C30H25F3N6O3S2
• Molecular Weight: 638.70 g/mol
• Exact Mass: 638.14
• IUPAC Name: N-[(2S)-1-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](C)CNc1nccc(-c2sc(-c3ccccc3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1
• InChI: InChI=1S/C30H25F3N6O3S2/c1-17(36-18(2)40)16-35-30-34-15-14-24(37-30)27-26(38-29(43-27)19-8-4-3-5-9-19)20-10-6-13-23(25(20)33)39-44(41,42)28-21(31)11-7-12-22(28)32/h3-15,17,39H,16H2,1-2H3,(H,36,40)(H,34,35,37)/t17-/m0/s1
• InChIKey: QXUPBXXWDZAJSS-KRWDZBQOSA-N
• XLogP: 6.09
• TPSA: 125.97 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	638.70
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]acetamide?

The IUPAC name of N-[(2S)-1-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]acetamide (CID 163917844) is N-[(2S)-1-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]acetamide.

What is the SMILES notation for N-[(2S)-1-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]acetamide?

The canonical SMILES for N-[(2S)-1-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]acetamide is CC(=O)N[C@@H](C)CNc1nccc(-c2sc(-c3ccccc3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1.

What is the InChIKey of N-[(2S)-1-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]acetamide?

The InChIKey is QXUPBXXWDZAJSS-KRWDZBQOSA-N. The full InChI is InChI=1S/C30H25F3N6O3S2/c1-17(36-18(2)40)16-35-30-34-15-14-24(37-30)27-26(38-29(43-27)19-8-4-3-5-9-19)20-10-6-13-23(25(20)33)39-44(41,42)28-21(31)11-7-12-22(28)32/h3-15,17,39H,16H2,1-2H3,(H,36,40)(H,34,35,37)/t17-/m0/s1.

What are the key properties of N-[(2S)-1-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]acetamide?

N-[(2S)-1-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]acetamide has a molecular weight of 638.70 g/mol, XLogP of 6.09, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]acetamide is sourced from PubChem (CID 163917844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).