1',1'-difluoro-1-[(4-methoxyphenyl)methyl]-5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-cyclobutane]

C19H20F2N2O — CID 172759632

IUPAC1',1'-difluoro-1-[(4-methoxyphenyl)methyl]-5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-cyclobutane]
SMILESCOc1ccc(CN2CC3(CC(F)(F)C3)c3nc(C)ccc32)cc1
InChIInChI=1S/C19H20F2N2O/c1-13-3-8-16-17(22-13)18(10-19(20,21)11-18)12-23(16)9-14-4-6-15(24-2)7-5-14/h3-8H,9-12H2,1-2H3
InChIKeyLMSUVZUMJYCGMR-UHFFFAOYSA-N
MW330.38 g/mol
LogP4.09
Rot. Bonds3

About 1',1'-difluoro-1-[(4-methoxyphenyl)methyl]-5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-cyclobutane]

1',1'-difluoro-1-[(4-methoxyphenyl)methyl]-5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-cyclobutane] (PubChem CID 172759632) has the molecular formula C19H20F2N2O and a molecular weight of 330.38 g/mol. Its IUPAC name is 1',1'-difluoro-1-[(4-methoxyphenyl)methyl]-5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-cyclobutane].

Molecular Properties

Compound Name1',1'-difluoro-1-[(4-methoxyphenyl)methyl]-5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-cyclobutane]
PubChem CID172759632
Molecular FormulaC19H20F2N2O
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Name1',1'-difluoro-1-[(4-methoxyphenyl)methyl]-5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-cyclobutane]
SMILESCOc1ccc(CN2CC3(CC(F)(F)C3)c3nc(C)ccc32)cc1
InChIInChI=1S/C19H20F2N2O/c1-13-3-8-16-17(22-13)18(10-19(20,21)11-18)12-23(16)9-14-4-6-15(24-2)7-5-14/h3-8H,9-12H2,1-2H3
InChIKeyLMSUVZUMJYCGMR-UHFFFAOYSA-N
XLogP4.09
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-methoxyphenyl)methyl]-1',6-dimethylspiro[2H-indole-3,3'-azetidine]
CID 58221657
1-[(4-methoxyphenyl)methyl]-4,6-dimethylspiro[2H-indole-3,1'-cyclohexane]
CID 102283703
1'-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine];tris(2,2,2-trifluoroacetic acid)
CID 171696011
ethane;1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-3-carboxylic acid;molecular hydrogen
CID 145304270
5-fluoro-6-(1-fluorocyclopropyl)-2-[(4-methoxyphenyl)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
CID 163371498
2-chloro-7,7-difluoro-9-[(4-methoxyphenyl)methyl]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 86637523
5-amino-1-[(4-methoxyphenyl)methyl]-5-methylpiperidin-2-one
CID 129101346
1-[(4-methoxyphenyl)methyl]-6-methylpyrazolo[5,4-b]pyridine
CID 71699687
1-[(4-methoxyphenyl)methyl]-2-methyl-4,5,6,7-tetrahydrobenzimidazole
CID 116626601
ethane;1-[(4-methoxyphenyl)methyl]-4-methylimidazole
CID 144619919
(3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one
CID 54758410
5-(4,6-dimethylpyrimidin-2-yl)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
CID 3455499

Frequently Asked Questions

What is the IUPAC name of 1',1'-difluoro-1-[(4-methoxyphenyl)methyl]-5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-cyclobutane]?
The IUPAC name of 1',1'-difluoro-1-[(4-methoxyphenyl)methyl]-5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-cyclobutane] (CID 172759632) is 1',1'-difluoro-1-[(4-methoxyphenyl)methyl]-5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-cyclobutane].
What is the SMILES notation for 1',1'-difluoro-1-[(4-methoxyphenyl)methyl]-5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-cyclobutane]?
The canonical SMILES for 1',1'-difluoro-1-[(4-methoxyphenyl)methyl]-5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-cyclobutane] is COc1ccc(CN2CC3(CC(F)(F)C3)c3nc(C)ccc32)cc1.
What is the InChIKey of 1',1'-difluoro-1-[(4-methoxyphenyl)methyl]-5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-cyclobutane]?
The InChIKey is LMSUVZUMJYCGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O/c1-13-3-8-16-17(22-13)18(10-19(20,21)11-18)12-23(16)9-14-4-6-15(24-2)7-5-14/h3-8H,9-12H2,1-2H3.
What are the key properties of 1',1'-difluoro-1-[(4-methoxyphenyl)methyl]-5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-cyclobutane]?
1',1'-difluoro-1-[(4-methoxyphenyl)methyl]-5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-cyclobutane] has a molecular weight of 330.38 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1',1'-difluoro-1-[(4-methoxyphenyl)methyl]-5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-cyclobutane] is sourced from PubChem (CID 172759632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).