4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2-cyano-7-(trifluoromethyl)cyclohepta-1,3,5-triene-1-sulfinamide

C17H17BrF3N5O3S — CID 143207042

About 4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2-cyano-7-(trifluoromethyl)cyclohepta-1,3,5-triene-1-sulfinamide

4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2-cyano-7-(trifluoromethyl)cyclohepta-1,3,5-triene-1-sulfinamide (PubChem CID 143207042) has the molecular formula C17H17BrF3N5O3S and a molecular weight of 508.32 g/mol. Its IUPAC name is 4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2-cyano-7-(trifluoromethyl)cyclohepta-1,3,5-triene-1-sulfinamide.

Molecular Properties

• Compound Name: 4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2-cyano-7-(trifluoromethyl)cyclohepta-1,3,5-triene-1-sulfinamide
• PubChem CID: 143207042
• Molecular Formula: C17H17BrF3N5O3S
• Molecular Weight: 508.32 g/mol
• Exact Mass: 507.02
• IUPAC Name: 4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2-cyano-7-(trifluoromethyl)cyclohepta-1,3,5-triene-1-sulfinamide
• SMILES: C[C@@H](O)[C@@H](C)Oc1nc(NC2=CC(C#N)=C(S(N)=O)C(C(F)(F)F)C=C2)ncc1Br
• InChI: InChI=1S/C17H17BrF3N5O3S/c1-8(27)9(2)29-15-13(18)7-24-16(26-15)25-11-3-4-12(17(19,20)21)14(30(23)28)10(5-11)6-22/h3-5,7-9,12,27H,23H2,1-2H3,(H,24,25,26)/t8-,9-,12?,30?/m1/s1
• InChIKey: JFVFITYVRZNHQP-SHTCANHYSA-N
• XLogP: 2.83
• TPSA: 134.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.32
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2-cyano-7-(trifluoromethyl)cyclohepta-1,3,5-triene-1-sulfinamide?

The IUPAC name of 4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2-cyano-7-(trifluoromethyl)cyclohepta-1,3,5-triene-1-sulfinamide (CID 143207042) is 4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2-cyano-7-(trifluoromethyl)cyclohepta-1,3,5-triene-1-sulfinamide.

What is the SMILES notation for 4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2-cyano-7-(trifluoromethyl)cyclohepta-1,3,5-triene-1-sulfinamide?

The canonical SMILES for 4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2-cyano-7-(trifluoromethyl)cyclohepta-1,3,5-triene-1-sulfinamide is C[C@@H](O)[C@@H](C)Oc1nc(NC2=CC(C#N)=C(S(N)=O)C(C(F)(F)F)C=C2)ncc1Br.

What is the InChIKey of 4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2-cyano-7-(trifluoromethyl)cyclohepta-1,3,5-triene-1-sulfinamide?

The InChIKey is JFVFITYVRZNHQP-SHTCANHYSA-N. The full InChI is InChI=1S/C17H17BrF3N5O3S/c1-8(27)9(2)29-15-13(18)7-24-16(26-15)25-11-3-4-12(17(19,20)21)14(30(23)28)10(5-11)6-22/h3-5,7-9,12,27H,23H2,1-2H3,(H,24,25,26)/t8-,9-,12?,30?/m1/s1.

What are the key properties of 4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2-cyano-7-(trifluoromethyl)cyclohepta-1,3,5-triene-1-sulfinamide?

4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2-cyano-7-(trifluoromethyl)cyclohepta-1,3,5-triene-1-sulfinamide has a molecular weight of 508.32 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2-cyano-7-(trifluoromethyl)cyclohepta-1,3,5-triene-1-sulfinamide is sourced from PubChem (CID 143207042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).