1,1-difluoro-2-[2-[2-[[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]propan-2-ol

C21H24F5N7O3S2 — CID 171468926

About 1,1-difluoro-2-[2-[2-[[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]propan-2-ol

1,1-difluoro-2-[2-[2-[[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]propan-2-ol (PubChem CID 171468926) has the molecular formula C21H24F5N7O3S2 and a molecular weight of 581.59 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-[2-[[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[2-[2-[[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]propan-2-ol
• PubChem CID: 171468926
• Molecular Formula: C21H24F5N7O3S2
• Molecular Weight: 581.59 g/mol
• Exact Mass: 581.13
• IUPAC Name: 1,1-difluoro-2-[2-[2-[[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]propan-2-ol
• SMILES: C[C@@H]1CN(S(=O)(=O)c2cn(C)cn2)CC[C@@H]1Nc1ncc(C(F)(F)F)c(-c2ncc(C(C)(O)C(F)F)s2)n1
• InChI: InChI=1S/C21H24F5N7O3S2/c1-11-8-33(38(35,36)15-9-32(3)10-29-15)5-4-13(11)30-19-28-6-12(21(24,25)26)16(31-19)17-27-7-14(37-17)20(2,34)18(22)23/h6-7,9-11,13,18,34H,4-5,8H2,1-3H3,(H,28,30,31)/t11-,13+,20?/m1/s1
• InChIKey: BXEQZBFIYNSHRY-WWUFLPHOSA-N
• XLogP: 3.34
• TPSA: 126.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.59
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2-[2-[[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]propan-2-ol?

The IUPAC name of 1,1-difluoro-2-[2-[2-[[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]propan-2-ol (CID 171468926) is 1,1-difluoro-2-[2-[2-[[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]propan-2-ol.

What is the SMILES notation for 1,1-difluoro-2-[2-[2-[[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]propan-2-ol?

The canonical SMILES for 1,1-difluoro-2-[2-[2-[[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]propan-2-ol is C[C@@H]1CN(S(=O)(=O)c2cn(C)cn2)CC[C@@H]1Nc1ncc(C(F)(F)F)c(-c2ncc(C(C)(O)C(F)F)s2)n1.

What is the InChIKey of 1,1-difluoro-2-[2-[2-[[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]propan-2-ol?

The InChIKey is BXEQZBFIYNSHRY-WWUFLPHOSA-N. The full InChI is InChI=1S/C21H24F5N7O3S2/c1-11-8-33(38(35,36)15-9-32(3)10-29-15)5-4-13(11)30-19-28-6-12(21(24,25)26)16(31-19)17-27-7-14(37-17)20(2,34)18(22)23/h6-7,9-11,13,18,34H,4-5,8H2,1-3H3,(H,28,30,31)/t11-,13+,20?/m1/s1.

What are the key properties of 1,1-difluoro-2-[2-[2-[[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]propan-2-ol?

1,1-difluoro-2-[2-[2-[[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]propan-2-ol has a molecular weight of 581.59 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[2-[2-[[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]propan-2-ol is sourced from PubChem (CID 171468926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).