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

C27H27F3N4O4S — CID 122545393

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

5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide (PubChem CID 122545393) has the molecular formula C27H27F3N4O4S and a molecular weight of 560.60 g/mol. Its IUPAC name is 5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide.

Molecular Properties

• Compound Name: 5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
• PubChem CID: 122545393
• Molecular Formula: C27H27F3N4O4S
• Molecular Weight: 560.60 g/mol
• Exact Mass: 560.17
• IUPAC Name: 5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfonylphenyl)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)=O)cc1
• InChI: InChI=1S/C27H27F3N4O4S/c1-38-24-22(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)39(2,36)37/h5-10,13,16H,3-4,11-12,14-15H2,1-2H3,(H,31,35)
• InChIKey: OBAGELLTHJOBOX-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.60
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide (CID 122545393) is 5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfonylphenyl)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-methylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?

The canonical SMILES for 5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfonylphenyl)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)=O)cc1.

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

The InChIKey is OBAGELLTHJOBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O4S/c1-38-24-22(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)39(2,36)37/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-methylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?

5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide has a molecular weight of 560.60 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide is sourced from PubChem (CID 122545393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).