N-[(4-ethylsulfonylphenyl)methyl]-5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide

C27H28F3N5O4S — CID 90646844

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

N-[(4-ethylsulfonylphenyl)methyl]-5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide (PubChem CID 90646844) has the molecular formula C27H28F3N5O4S and a molecular weight of 575.61 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide.

Molecular Properties

• Compound Name: N-[(4-ethylsulfonylphenyl)methyl]-5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
• PubChem CID: 90646844
• Molecular Formula: C27H28F3N5O4S
• Molecular Weight: 575.61 g/mol
• Exact Mass: 575.18
• IUPAC Name: N-[(4-ethylsulfonylphenyl)methyl]-5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
• SMILES: CCS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3nc(-c4c(OC)ncnc4C(F)(F)F)ccc32)cc1
• InChI: InChI=1S/C27H28F3N5O4S/c1-3-40(37,38)18-8-6-17(7-9-18)14-31-25(36)35-15-26(12-4-5-13-26)22-20(35)11-10-19(34-22)21-23(27(28,29)30)32-16-33-24(21)39-2/h6-11,16H,3-5,12-15H2,1-2H3,(H,31,36)
• InChIKey: DLBDTZGWAWEDDU-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 114.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.61
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide (CID 90646844) is N-[(4-ethylsulfonylphenyl)methyl]-5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide.

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

The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3nc(-c4c(OC)ncnc4C(F)(F)F)ccc32)cc1.

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

The InChIKey is DLBDTZGWAWEDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O4S/c1-3-40(37,38)18-8-6-17(7-9-18)14-31-25(36)35-15-26(12-4-5-13-26)22-20(35)11-10-19(34-22)21-23(27(28,29)30)32-16-33-24(21)39-2/h6-11,16H,3-5,12-15H2,1-2H3,(H,31,36).

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

N-[(4-ethylsulfonylphenyl)methyl]-5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide has a molecular weight of 575.61 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-ethylsulfonylphenyl)methyl]-5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide is sourced from PubChem (CID 90646844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).