N-[(4-methylsulfonylphenyl)methyl]-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide

C26H25F3N4O4S — CID 90646549

IUPACN-[(4-methylsulfonylphenyl)methyl]-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3nc(Oc4ccc(C(F)(F)F)nc4)ccc32)cc1
InChIInChI=1S/C26H25F3N4O4S/c1-38(35,36)19-7-4-17(5-8-19)14-31-24(34)33-16-25(12-2-3-13-25)23-20(33)9-11-22(32-23)37-18-6-10-21(30-15-18)26(27,28)29/h4-11,15H,2-3,12-14,16H2,1H3,(H,31,34)
InChIKeyZWSXYMGEHULWLV-UHFFFAOYSA-N
MW546.57 g/mol
LogP5.23
Rot. Bonds5

About N-[(4-methylsulfonylphenyl)methyl]-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide

N-[(4-methylsulfonylphenyl)methyl]-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide (PubChem CID 90646549) has the molecular formula C26H25F3N4O4S and a molecular weight of 546.57 g/mol. Its IUPAC name is N-[(4-methylsulfonylphenyl)methyl]-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide.

Molecular Properties

Compound NameN-[(4-methylsulfonylphenyl)methyl]-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
PubChem CID90646549
Molecular FormulaC26H25F3N4O4S
Molecular Weight546.57 g/mol
Exact Mass546.15
IUPAC NameN-[(4-methylsulfonylphenyl)methyl]-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3nc(Oc4ccc(C(F)(F)F)nc4)ccc32)cc1
InChIInChI=1S/C26H25F3N4O4S/c1-38(35,36)19-7-4-17(5-8-19)14-31-24(34)33-16-25(12-2-3-13-25)23-20(33)9-11-22(32-23)37-18-6-10-21(30-15-18)26(27,28)29/h4-11,15H,2-3,12-14,16H2,1H3,(H,31,34)
InChIKeyZWSXYMGEHULWLV-UHFFFAOYSA-N
XLogP5.23
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.57
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-ethylsulfonylphenyl)methyl]-5-[5-(trifluoromethyl)pyrimidin-2-yl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
CID 90646181
5-[4-methoxy-2-(trifluoromethyl)phenyl]-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[2,3-c]pyridine-1-carboxamide
CID 90647140
N-[(4-ethylsulfonylphenyl)methyl]-5-(5-methyl-3-propan-2-yl-1H-pyrazol-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
CID 90645997
N-[(4-ethylsulfonylphenyl)methyl]-5-(7-methylimidazo[1,2-a]pyridin-6-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
CID 90646637
5-(4-hydroxy-2-methylphenyl)-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridine-1-carboxamide
CID 136607512
5-(3,5-dimethylpyrazin-2-yl)-N-[(4-ethylsulfanylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
CID 144785694
N-[(4-ethylsulfonylphenyl)methyl]-5-(4-methylhexa-2,4-dien-3-yl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
CID 123956630
5-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
CID 122545347
N-[(4-ethylsulfonylphenyl)methyl]-5-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-2-methylphenyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
CID 121382597
N-[(4-ethylsulfanylphenyl)methyl]-5-(5-methyl-3-propan-2-yl-1H-pyrazol-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
CID 144785702
5-[2-cyclopropyl-5-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
CID 123533346
5-(1,5-dimethylindazol-6-yl)-N-[(4-sulfamoylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
CID 134549120

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfonylphenyl)methyl]-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide?
The IUPAC name of N-[(4-methylsulfonylphenyl)methyl]-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide (CID 90646549) is N-[(4-methylsulfonylphenyl)methyl]-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide.
What is the SMILES notation for N-[(4-methylsulfonylphenyl)methyl]-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide?
The canonical SMILES for N-[(4-methylsulfonylphenyl)methyl]-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide is CS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3nc(Oc4ccc(C(F)(F)F)nc4)ccc32)cc1.
What is the InChIKey of N-[(4-methylsulfonylphenyl)methyl]-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide?
The InChIKey is ZWSXYMGEHULWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O4S/c1-38(35,36)19-7-4-17(5-8-19)14-31-24(34)33-16-25(12-2-3-13-25)23-20(33)9-11-22(32-23)37-18-6-10-21(30-15-18)26(27,28)29/h4-11,15H,2-3,12-14,16H2,1H3,(H,31,34).
What are the key properties of N-[(4-methylsulfonylphenyl)methyl]-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide?
N-[(4-methylsulfonylphenyl)methyl]-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide has a molecular weight of 546.57 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfonylphenyl)methyl]-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide is sourced from PubChem (CID 90646549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).