tert-butyl N-[3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-(fluoromethoxy)-3-pyridinyl]oxy]propyl]carbamate

C22H25FN8O4 — CID 164938345

IUPACtert-butyl N-[3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-(fluoromethoxy)-3-pyridinyl]oxy]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1cncc(OCF)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
InChIInChI=1S/C22H25FN8O4/c1-22(2,3)35-21(32)26-5-4-6-33-16-10-25-11-17(34-13-23)20(16)15-7-18(31-30-15)29-19-12-27-14(8-24)9-28-19/h7,9-12H,4-6,13H2,1-3H3,(H,26,32)(H2,28,29,30,31)
InChIKeyHAMWMPHTCRIDDW-UHFFFAOYSA-N
MW484.49 g/mol
LogP3.48
Rot. Bonds10

About tert-butyl N-[3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-(fluoromethoxy)-3-pyridinyl]oxy]propyl]carbamate

tert-butyl N-[3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-(fluoromethoxy)-3-pyridinyl]oxy]propyl]carbamate (PubChem CID 164938345) has the molecular formula C22H25FN8O4 and a molecular weight of 484.49 g/mol. Its IUPAC name is tert-butyl N-[3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-(fluoromethoxy)-3-pyridinyl]oxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-(fluoromethoxy)-3-pyridinyl]oxy]propyl]carbamate
PubChem CID164938345
Molecular FormulaC22H25FN8O4
Molecular Weight484.49 g/mol
Exact Mass484.20
IUPAC Nametert-butyl N-[3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-(fluoromethoxy)-3-pyridinyl]oxy]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1cncc(OCF)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
InChIInChI=1S/C22H25FN8O4/c1-22(2,3)35-21(32)26-5-4-6-33-16-10-25-11-17(34-13-23)20(16)15-7-18(31-30-15)29-19-12-27-14(8-24)9-28-19/h7,9-12H,4-6,13H2,1-3H3,(H,26,32)(H2,28,29,30,31)
InChIKeyHAMWMPHTCRIDDW-UHFFFAOYSA-N
XLogP3.48
TPSA159.96 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.49
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-(fluoromethoxy)-3-pyridinyl]oxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-(fluoromethoxy)-3-pyridinyl]oxy]propyl]carbamate (CID 164938345) is tert-butyl N-[3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-(fluoromethoxy)-3-pyridinyl]oxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-(fluoromethoxy)-3-pyridinyl]oxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-(fluoromethoxy)-3-pyridinyl]oxy]propyl]carbamate is CC(C)(C)OC(=O)NCCCOc1cncc(OCF)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1.
What is the InChIKey of tert-butyl N-[3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-(fluoromethoxy)-3-pyridinyl]oxy]propyl]carbamate?
The InChIKey is HAMWMPHTCRIDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN8O4/c1-22(2,3)35-21(32)26-5-4-6-33-16-10-25-11-17(34-13-23)20(16)15-7-18(31-30-15)29-19-12-27-14(8-24)9-28-19/h7,9-12H,4-6,13H2,1-3H3,(H,26,32)(H2,28,29,30,31).
What are the key properties of tert-butyl N-[3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-(fluoromethoxy)-3-pyridinyl]oxy]propyl]carbamate?
tert-butyl N-[3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-(fluoromethoxy)-3-pyridinyl]oxy]propyl]carbamate has a molecular weight of 484.49 g/mol, XLogP of 3.48, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-(fluoromethoxy)-3-pyridinyl]oxy]propyl]carbamate is sourced from PubChem (CID 164938345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).