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

C26H26F3N5O3S — CID 90646181

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

N-[(4-ethylsulfonylphenyl)methyl]-5-[5-(trifluoromethyl)pyrimidin-2-yl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide (PubChem CID 90646181) has the molecular formula C26H26F3N5O3S and a molecular weight of 545.59 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-5-[5-(trifluoromethyl)pyrimidin-2-yl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide.

Molecular Properties

• Compound Name: N-[(4-ethylsulfonylphenyl)methyl]-5-[5-(trifluoromethyl)pyrimidin-2-yl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
• PubChem CID: 90646181
• Molecular Formula: C26H26F3N5O3S
• Molecular Weight: 545.59 g/mol
• Exact Mass: 545.17
• IUPAC Name: N-[(4-ethylsulfonylphenyl)methyl]-5-[5-(trifluoromethyl)pyrimidin-2-yl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
• SMILES: CCS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3nc(-c4ncc(C(F)(F)F)cn4)ccc32)cc1
• InChI: InChI=1S/C26H26F3N5O3S/c1-2-38(36,37)19-7-5-17(6-8-19)13-32-24(35)34-16-25(11-3-4-12-25)22-21(34)10-9-20(33-22)23-30-14-18(15-31-23)26(27,28)29/h5-10,14-15H,2-4,11-13,16H2,1H3,(H,32,35)
• InChIKey: YTEHYOZPPWDSLL-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 105.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.59
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-5-[5-(trifluoromethyl)pyrimidin-2-yl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide (CID 90646181) is N-[(4-ethylsulfonylphenyl)methyl]-5-[5-(trifluoromethyl)pyrimidin-2-yl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide.

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

The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-5-[5-(trifluoromethyl)pyrimidin-2-yl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3nc(-c4ncc(C(F)(F)F)cn4)ccc32)cc1.

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

The InChIKey is YTEHYOZPPWDSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O3S/c1-2-38(36,37)19-7-5-17(6-8-19)13-32-24(35)34-16-25(11-3-4-12-25)22-21(34)10-9-20(33-22)23-30-14-18(15-31-23)26(27,28)29/h5-10,14-15H,2-4,11-13,16H2,1H3,(H,32,35).

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

N-[(4-ethylsulfonylphenyl)methyl]-5-[5-(trifluoromethyl)pyrimidin-2-yl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide has a molecular weight of 545.59 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-ethylsulfonylphenyl)methyl]-5-[5-(trifluoromethyl)pyrimidin-2-yl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide is sourced from PubChem (CID 90646181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).