tert-butyl N-[3-[[6-(2-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]propyl]carbamate

C22H26FN5O3 — CID 134800707

IUPACtert-butyl N-[3-[[6-(2-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]propyl]carbamate
SMILESCn1ncc2c(C(=O)NCCCNC(=O)OC(C)(C)C)cc(-c3ccccc3F)nc21
InChIInChI=1S/C22H26FN5O3/c1-22(2,3)31-21(30)25-11-7-10-24-20(29)15-12-18(14-8-5-6-9-17(14)23)27-19-16(15)13-26-28(19)4/h5-6,8-9,12-13H,7,10-11H2,1-4H3,(H,24,29)(H,25,30)
InChIKeyUCEBBDMDFZHXAR-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.42
Rot. Bonds6

About tert-butyl N-[3-[[6-(2-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]propyl]carbamate

tert-butyl N-[3-[[6-(2-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]propyl]carbamate (PubChem CID 134800707) has the molecular formula C22H26FN5O3 and a molecular weight of 427.48 g/mol. Its IUPAC name is tert-butyl N-[3-[[6-(2-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[6-(2-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]propyl]carbamate
PubChem CID134800707
Molecular FormulaC22H26FN5O3
Molecular Weight427.48 g/mol
Exact Mass427.20
IUPAC Nametert-butyl N-[3-[[6-(2-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]propyl]carbamate
SMILESCn1ncc2c(C(=O)NCCCNC(=O)OC(C)(C)C)cc(-c3ccccc3F)nc21
InChIInChI=1S/C22H26FN5O3/c1-22(2,3)31-21(30)25-11-7-10-24-20(29)15-12-18(14-8-5-6-9-17(14)23)27-19-16(15)13-26-28(19)4/h5-6,8-9,12-13H,7,10-11H2,1-4H3,(H,24,29)(H,25,30)
InChIKeyUCEBBDMDFZHXAR-UHFFFAOYSA-N
XLogP3.42
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[6-(2-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[6-(2-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]propyl]carbamate (CID 134800707) is tert-butyl N-[3-[[6-(2-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[6-(2-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[6-(2-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]propyl]carbamate is Cn1ncc2c(C(=O)NCCCNC(=O)OC(C)(C)C)cc(-c3ccccc3F)nc21.
What is the InChIKey of tert-butyl N-[3-[[6-(2-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]propyl]carbamate?
The InChIKey is UCEBBDMDFZHXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O3/c1-22(2,3)31-21(30)25-11-7-10-24-20(29)15-12-18(14-8-5-6-9-17(14)23)27-19-16(15)13-26-28(19)4/h5-6,8-9,12-13H,7,10-11H2,1-4H3,(H,24,29)(H,25,30).
What are the key properties of tert-butyl N-[3-[[6-(2-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]propyl]carbamate?
tert-butyl N-[3-[[6-(2-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]propyl]carbamate has a molecular weight of 427.48 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[6-(2-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]propyl]carbamate is sourced from PubChem (CID 134800707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).