7-[2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenoxy]-N-(2-methoxyethyl)thieno[3,2-b]pyridine-2-carboxamide

C32H32FN5O6S — CID 11963184

IUPAC7-[2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenoxy]-N-(2-methoxyethyl)thieno[3,2-b]pyridine-2-carboxamide
SMILESCOCCNC(=O)c1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)cc3F)c2s1
InChIInChI=1S/C32H32FN5O6S/c1-19-27(31(41)38(21-8-6-5-7-9-21)37(19)18-32(2,3)42)30(40)36-20-10-11-24(22(33)16-20)44-25-12-13-34-23-17-26(45-28(23)25)29(39)35-14-15-43-4/h5-13,16-17,42H,14-15,18H2,1-4H3,(H,35,39)(H,36,40)
InChIKeyHBLJLTPJXZQZCK-UHFFFAOYSA-N
MW633.70 g/mol
LogP4.89
Rot. Bonds11

About 7-[2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenoxy]-N-(2-methoxyethyl)thieno[3,2-b]pyridine-2-carboxamide

7-[2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenoxy]-N-(2-methoxyethyl)thieno[3,2-b]pyridine-2-carboxamide (PubChem CID 11963184) has the molecular formula C32H32FN5O6S and a molecular weight of 633.70 g/mol. Its IUPAC name is 7-[2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenoxy]-N-(2-methoxyethyl)thieno[3,2-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name7-[2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenoxy]-N-(2-methoxyethyl)thieno[3,2-b]pyridine-2-carboxamide
PubChem CID11963184
Molecular FormulaC32H32FN5O6S
Molecular Weight633.70 g/mol
Exact Mass633.21
IUPAC Name7-[2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenoxy]-N-(2-methoxyethyl)thieno[3,2-b]pyridine-2-carboxamide
SMILESCOCCNC(=O)c1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)cc3F)c2s1
InChIInChI=1S/C32H32FN5O6S/c1-19-27(31(41)38(21-8-6-5-7-9-21)37(19)18-32(2,3)42)30(40)36-20-10-11-24(22(33)16-20)44-25-12-13-34-23-17-26(45-28(23)25)29(39)35-14-15-43-4/h5-13,16-17,42H,14-15,18H2,1-4H3,(H,35,39)(H,36,40)
InChIKeyHBLJLTPJXZQZCK-UHFFFAOYSA-N
XLogP4.89
TPSA136.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.70
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-[2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenoxy]-N-(2-methoxyethyl)thieno[3,2-b]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenoxy]-N-(2-methoxyethyl)thieno[3,2-b]pyridine-2-carboxamide?
The IUPAC name of 7-[2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenoxy]-N-(2-methoxyethyl)thieno[3,2-b]pyridine-2-carboxamide (CID 11963184) is 7-[2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenoxy]-N-(2-methoxyethyl)thieno[3,2-b]pyridine-2-carboxamide.
What is the SMILES notation for 7-[2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenoxy]-N-(2-methoxyethyl)thieno[3,2-b]pyridine-2-carboxamide?
The canonical SMILES for 7-[2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenoxy]-N-(2-methoxyethyl)thieno[3,2-b]pyridine-2-carboxamide is COCCNC(=O)c1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)cc3F)c2s1.
What is the InChIKey of 7-[2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenoxy]-N-(2-methoxyethyl)thieno[3,2-b]pyridine-2-carboxamide?
The InChIKey is HBLJLTPJXZQZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN5O6S/c1-19-27(31(41)38(21-8-6-5-7-9-21)37(19)18-32(2,3)42)30(40)36-20-10-11-24(22(33)16-20)44-25-12-13-34-23-17-26(45-28(23)25)29(39)35-14-15-43-4/h5-13,16-17,42H,14-15,18H2,1-4H3,(H,35,39)(H,36,40).
What are the key properties of 7-[2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenoxy]-N-(2-methoxyethyl)thieno[3,2-b]pyridine-2-carboxamide?
7-[2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenoxy]-N-(2-methoxyethyl)thieno[3,2-b]pyridine-2-carboxamide has a molecular weight of 633.70 g/mol, XLogP of 4.89, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenoxy]-N-(2-methoxyethyl)thieno[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 11963184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).