methyl 2-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-4,5-dihydro-1,3-thiazole-4-carboxylate

C21H20FN5O3S — CID 66727547

IUPACmethyl 2-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCCC(NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)C1=NC(C(=O)OC)CS1
InChIInChI=1S/C21H20FN5O3S/c1-3-16(20-26-17(11-31-20)21(29)30-2)25-19(28)15-8-23-10-18-14(15)9-24-27(18)13-6-4-12(22)5-7-13/h4-10,16-17H,3,11H2,1-2H3,(H,25,28)
InChIKeyWNGBQKLCSIRADR-UHFFFAOYSA-N
MW441.49 g/mol
LogP2.75
Rot. Bonds6

About methyl 2-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-4,5-dihydro-1,3-thiazole-4-carboxylate

methyl 2-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-4,5-dihydro-1,3-thiazole-4-carboxylate (PubChem CID 66727547) has the molecular formula C21H20FN5O3S and a molecular weight of 441.49 g/mol. Its IUPAC name is methyl 2-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-4,5-dihydro-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
PubChem CID66727547
Molecular FormulaC21H20FN5O3S
Molecular Weight441.49 g/mol
Exact Mass441.13
IUPAC Namemethyl 2-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCCC(NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)C1=NC(C(=O)OC)CS1
InChIInChI=1S/C21H20FN5O3S/c1-3-16(20-26-17(11-31-20)21(29)30-2)25-19(28)15-8-23-10-18-14(15)9-24-27(18)13-6-4-12(22)5-7-13/h4-10,16-17H,3,11H2,1-2H3,(H,25,28)
InChIKeyWNGBQKLCSIRADR-UHFFFAOYSA-N
XLogP2.75
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-4,5-dihydro-1,3-thiazole-4-carboxylate (CID 66727547) is methyl 2-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-4,5-dihydro-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-4,5-dihydro-1,3-thiazole-4-carboxylate is CCC(NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)C1=NC(C(=O)OC)CS1.
What is the InChIKey of methyl 2-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
The InChIKey is WNGBQKLCSIRADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3S/c1-3-16(20-26-17(11-31-20)21(29)30-2)25-19(28)15-8-23-10-18-14(15)9-24-27(18)13-6-4-12(22)5-7-13/h4-10,16-17H,3,11H2,1-2H3,(H,25,28).
What are the key properties of methyl 2-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
methyl 2-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-4,5-dihydro-1,3-thiazole-4-carboxylate has a molecular weight of 441.49 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-4,5-dihydro-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 66727547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).