5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide

C27H27F3N4O3S — CID 134549215

About 5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide

5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide (PubChem CID 134549215) has the molecular formula C27H27F3N4O3S and a molecular weight of 544.60 g/mol. Its IUPAC name is 5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide.

Molecular Properties

• Compound Name: 5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
• PubChem CID: 134549215
• Molecular Formula: C27H27F3N4O3S
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.18
• IUPAC Name: 5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
• SMILES: COc1ncnc(C(F)(F)F)c1-c1ccc2c(c1)C1(CCCC1)CN2C(=O)NCc1ccc(S(C)=O)cc1
• InChI: InChI=1S/C27H27F3N4O3S/c1-37-24-22(23(27(28,29)30)32-16-33-24)18-7-10-21-20(13-18)26(11-3-4-12-26)15-34(21)25(35)31-14-17-5-8-19(9-6-17)38(2)36/h5-10,13,16H,3-4,11-12,14-15H2,1-2H3,(H,31,35)
• InChIKey: SMHLWWRIYNBOHZ-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.60
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?

The IUPAC name of 5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide (CID 134549215) is 5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide.

What is the SMILES notation for 5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?

The canonical SMILES for 5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide is COc1ncnc(C(F)(F)F)c1-c1ccc2c(c1)C1(CCCC1)CN2C(=O)NCc1ccc(S(C)=O)cc1.

What is the InChIKey of 5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?

The InChIKey is SMHLWWRIYNBOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O3S/c1-37-24-22(23(27(28,29)30)32-16-33-24)18-7-10-21-20(13-18)26(11-3-4-12-26)15-34(21)25(35)31-14-17-5-8-19(9-6-17)38(2)36/h5-10,13,16H,3-4,11-12,14-15H2,1-2H3,(H,31,35).

What are the key properties of 5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?

5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide has a molecular weight of 544.60 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide is sourced from PubChem (CID 134549215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).