1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-(1H-pyrazol-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane]

C29H25FN6O — CID 67285098

IUPAC1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-(1H-pyrazol-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane]
SMILESCc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC2(CCOCC2)c2ncc(-c3cn[nH]c3)cc21
InChIInChI=1S/C29H25FN6O/c1-18-26(23-4-2-3-9-31-23)35-24-13-21(30)5-6-22(24)27(18)36-17-29(7-10-37-11-8-29)28-25(36)12-19(14-32-28)20-15-33-34-16-20/h2-6,9,12-16H,7-8,10-11,17H2,1H3,(H,33,34)
InChIKeyMVYDXBPIGKRPHO-UHFFFAOYSA-N
MW492.56 g/mol
LogP5.73
Rot. Bonds3

About 1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-(1H-pyrazol-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane]

1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-(1H-pyrazol-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane] (PubChem CID 67285098) has the molecular formula C29H25FN6O and a molecular weight of 492.56 g/mol. Its IUPAC name is 1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-(1H-pyrazol-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane].

Molecular Properties

Compound Name1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-(1H-pyrazol-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane]
PubChem CID67285098
Molecular FormulaC29H25FN6O
Molecular Weight492.56 g/mol
Exact Mass492.21
IUPAC Name1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-(1H-pyrazol-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane]
SMILESCc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC2(CCOCC2)c2ncc(-c3cn[nH]c3)cc21
InChIInChI=1S/C29H25FN6O/c1-18-26(23-4-2-3-9-31-23)35-24-13-21(30)5-6-22(24)27(18)36-17-29(7-10-37-11-8-29)28-25(36)12-19(14-32-28)20-15-33-34-16-20/h2-6,9,12-16H,7-8,10-11,17H2,1H3,(H,33,34)
InChIKeyMVYDXBPIGKRPHO-UHFFFAOYSA-N
XLogP5.73
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.56
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-(1H-pyrazol-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane]?
The IUPAC name of 1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-(1H-pyrazol-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane] (CID 67285098) is 1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-(1H-pyrazol-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane].
What is the SMILES notation for 1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-(1H-pyrazol-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane]?
The canonical SMILES for 1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-(1H-pyrazol-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane] is Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC2(CCOCC2)c2ncc(-c3cn[nH]c3)cc21.
What is the InChIKey of 1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-(1H-pyrazol-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane]?
The InChIKey is MVYDXBPIGKRPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN6O/c1-18-26(23-4-2-3-9-31-23)35-24-13-21(30)5-6-22(24)27(18)36-17-29(7-10-37-11-8-29)28-25(36)12-19(14-32-28)20-15-33-34-16-20/h2-6,9,12-16H,7-8,10-11,17H2,1H3,(H,33,34).
What are the key properties of 1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-(1H-pyrazol-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane]?
1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-(1H-pyrazol-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane] has a molecular weight of 492.56 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-(1H-pyrazol-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane] is sourced from PubChem (CID 67285098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).