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

C27H33N5O3S — CID 90646179

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

N-[(4-ethylsulfonylphenyl)methyl]-5-(1,3,5-trimethylpyrazol-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide (PubChem CID 90646179) has the molecular formula C27H33N5O3S and a molecular weight of 507.66 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-5-(1,3,5-trimethylpyrazol-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide.

Molecular Properties

• Compound Name: N-[(4-ethylsulfonylphenyl)methyl]-5-(1,3,5-trimethylpyrazol-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
• PubChem CID: 90646179
• Molecular Formula: C27H33N5O3S
• Molecular Weight: 507.66 g/mol
• Exact Mass: 507.23
• IUPAC Name: N-[(4-ethylsulfonylphenyl)methyl]-5-(1,3,5-trimethylpyrazol-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
• SMILES: CCS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3nc(-c4c(C)nn(C)c4C)ccc32)cc1
• InChI: InChI=1S/C27H33N5O3S/c1-5-36(34,35)21-10-8-20(9-11-21)16-28-26(33)32-17-27(14-6-7-15-27)25-23(32)13-12-22(29-25)24-18(2)30-31(4)19(24)3/h8-13H,5-7,14-17H2,1-4H3,(H,28,33)
• InChIKey: WQCMZGGRFHZBBE-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.66
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-5-(1,3,5-trimethylpyrazol-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide (CID 90646179) is N-[(4-ethylsulfonylphenyl)methyl]-5-(1,3,5-trimethylpyrazol-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide.

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

The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-5-(1,3,5-trimethylpyrazol-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3nc(-c4c(C)nn(C)c4C)ccc32)cc1.

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

The InChIKey is WQCMZGGRFHZBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3S/c1-5-36(34,35)21-10-8-20(9-11-21)16-28-26(33)32-17-27(14-6-7-15-27)25-23(32)13-12-22(29-25)24-18(2)30-31(4)19(24)3/h8-13H,5-7,14-17H2,1-4H3,(H,28,33).

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

N-[(4-ethylsulfonylphenyl)methyl]-5-(1,3,5-trimethylpyrazol-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide has a molecular weight of 507.66 g/mol, XLogP of 4.43, 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-(1,3,5-trimethylpyrazol-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide is sourced from PubChem (CID 90646179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).