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

C28H30FN3O3S — CID 90645726

IUPACN-[(4-ethylsulfonylphenyl)methyl]-5-(4-fluoro-2-methylphenyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3nc(-c4ccc(F)cc4C)ccc32)cc1
InChIInChI=1S/C28H30FN3O3S/c1-3-36(34,35)22-9-6-20(7-10-22)17-30-27(33)32-18-28(14-4-5-15-28)26-25(32)13-12-24(31-26)23-11-8-21(29)16-19(23)2/h6-13,16H,3-5,14-15,17-18H2,1-2H3,(H,30,33)
InChIKeyFKVBDIQFRSNAJA-UHFFFAOYSA-N
MW507.63 g/mol
LogP5.53
Rot. Bonds5

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

N-[(4-ethylsulfonylphenyl)methyl]-5-(4-fluoro-2-methylphenyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide (PubChem CID 90645726) has the molecular formula C28H30FN3O3S and a molecular weight of 507.63 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-5-(4-fluoro-2-methylphenyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylsulfonylphenyl)methyl]-5-(4-fluoro-2-methylphenyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
PubChem CID90645726
Molecular FormulaC28H30FN3O3S
Molecular Weight507.63 g/mol
Exact Mass507.20
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]-5-(4-fluoro-2-methylphenyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3nc(-c4ccc(F)cc4C)ccc32)cc1
InChIInChI=1S/C28H30FN3O3S/c1-3-36(34,35)22-9-6-20(7-10-22)17-30-27(33)32-18-28(14-4-5-15-28)26-25(32)13-12-24(31-26)23-11-8-21(29)16-19(23)2/h6-13,16H,3-5,14-15,17-18H2,1-2H3,(H,30,33)
InChIKeyFKVBDIQFRSNAJA-UHFFFAOYSA-N
XLogP5.53
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-5-(4-fluoro-2-methylphenyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide?
The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-5-(4-fluoro-2-methylphenyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide (CID 90645726) is N-[(4-ethylsulfonylphenyl)methyl]-5-(4-fluoro-2-methylphenyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide.
What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-5-(4-fluoro-2-methylphenyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide?
The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-5-(4-fluoro-2-methylphenyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3nc(-c4ccc(F)cc4C)ccc32)cc1.
What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-5-(4-fluoro-2-methylphenyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide?
The InChIKey is FKVBDIQFRSNAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O3S/c1-3-36(34,35)22-9-6-20(7-10-22)17-30-27(33)32-18-28(14-4-5-15-28)26-25(32)13-12-24(31-26)23-11-8-21(29)16-19(23)2/h6-13,16H,3-5,14-15,17-18H2,1-2H3,(H,30,33).
What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-5-(4-fluoro-2-methylphenyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide?
N-[(4-ethylsulfonylphenyl)methyl]-5-(4-fluoro-2-methylphenyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide has a molecular weight of 507.63 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfonylphenyl)methyl]-5-(4-fluoro-2-methylphenyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide is sourced from PubChem (CID 90645726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).