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

C27H28F3N5O2S — CID 134549028

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

5-[2-(methylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide (PubChem CID 134549028) has the molecular formula C27H28F3N5O2S and a molecular weight of 543.62 g/mol. Its IUPAC name is 5-[2-(methylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(methylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
• PubChem CID: 134549028
• Molecular Formula: C27H28F3N5O2S
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.19
• IUPAC Name: 5-[2-(methylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
• SMILES: CNc1ncc(-c2ccc3c(c2)C2(CCCC2)CN3C(=O)NCc2ccc(S(C)=O)cc2)c(C(F)(F)F)n1
• InChI: InChI=1S/C27H28F3N5O2S/c1-31-24-32-15-20(23(34-24)27(28,29)30)18-7-10-22-21(13-18)26(11-3-4-12-26)16-35(22)25(36)33-14-17-5-8-19(9-6-17)38(2)37/h5-10,13,15H,3-4,11-12,14,16H2,1-2H3,(H,33,36)(H,31,32,34)
• InChIKey: WMVUYJIAJHZPIR-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[2-(methylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide (CID 134549028) is 5-[2-(methylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide.

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

The canonical SMILES for 5-[2-(methylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide is CNc1ncc(-c2ccc3c(c2)C2(CCCC2)CN3C(=O)NCc2ccc(S(C)=O)cc2)c(C(F)(F)F)n1.

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

The InChIKey is WMVUYJIAJHZPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O2S/c1-31-24-32-15-20(23(34-24)27(28,29)30)18-7-10-22-21(13-18)26(11-3-4-12-26)16-35(22)25(36)33-14-17-5-8-19(9-6-17)38(2)37/h5-10,13,15H,3-4,11-12,14,16H2,1-2H3,(H,33,36)(H,31,32,34).

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

5-[2-(methylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide has a molecular weight of 543.62 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(methylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide is sourced from PubChem (CID 134549028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).