tert-butyl 3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxymethyl]-3-fluoroazetidine-1-carboxylate

C23H25FN8O4 — CID 164938371

IUPACtert-butyl 3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxymethyl]-3-fluoroazetidine-1-carboxylate
SMILESCOc1cncc(OCC2(F)CN(C(=O)OC(C)(C)C)C2)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
InChIInChI=1S/C23H25FN8O4/c1-22(2,3)36-21(33)32-11-23(24,12-32)13-35-17-9-26-8-16(34-4)20(17)15-5-18(31-30-15)29-19-10-27-14(6-25)7-28-19/h5,7-10H,11-13H2,1-4H3,(H2,28,29,30,31)
InChIKeyZFWBQFDZIBKTES-UHFFFAOYSA-N
MW496.50 g/mol
LogP3.22
Rot. Bonds7

About tert-butyl 3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxymethyl]-3-fluoroazetidine-1-carboxylate

tert-butyl 3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxymethyl]-3-fluoroazetidine-1-carboxylate (PubChem CID 164938371) has the molecular formula C23H25FN8O4 and a molecular weight of 496.50 g/mol. Its IUPAC name is tert-butyl 3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxymethyl]-3-fluoroazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxymethyl]-3-fluoroazetidine-1-carboxylate
PubChem CID164938371
Molecular FormulaC23H25FN8O4
Molecular Weight496.50 g/mol
Exact Mass496.20
IUPAC Nametert-butyl 3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxymethyl]-3-fluoroazetidine-1-carboxylate
SMILESCOc1cncc(OCC2(F)CN(C(=O)OC(C)(C)C)C2)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
InChIInChI=1S/C23H25FN8O4/c1-22(2,3)36-21(33)32-11-23(24,12-32)13-35-17-9-26-8-16(34-4)20(17)15-5-18(31-30-15)29-19-10-27-14(6-25)7-28-19/h5,7-10H,11-13H2,1-4H3,(H2,28,29,30,31)
InChIKeyZFWBQFDZIBKTES-UHFFFAOYSA-N
XLogP3.22
TPSA151.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.50
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxymethyl]-3-fluoroazetidine-1-carboxylate with MolForge

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Related Compounds

2-(2-(6-methylpyridin-3-yloxy)ethylamino)-6-(5-methyl-1H-pyrazol-3-ylamino)-4-methylnicotinonitrile
CID 67098566
Ly-2880070
CID 56968075
ethyl N-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-fluoro-3-methoxyphenoxy]propyl]carbamate
CID 130299467
US11564920, Example 5
CID 167844785
US11564920, Example 20
CID 167844800
US11564920, Example 22
CID 167844802
US11564920, Example 24
CID 167844804
US11564920, Example 26
CID 167844806
US11564920, Example 30
CID 167844809
US11564920, Example 1
CID 167844781
US11564920, Example 3
CID 167844783
US11564920, Example 9
CID 167844789

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxymethyl]-3-fluoroazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxymethyl]-3-fluoroazetidine-1-carboxylate (CID 164938371) is tert-butyl 3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxymethyl]-3-fluoroazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxymethyl]-3-fluoroazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxymethyl]-3-fluoroazetidine-1-carboxylate is COc1cncc(OCC2(F)CN(C(=O)OC(C)(C)C)C2)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1.
What is the InChIKey of tert-butyl 3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxymethyl]-3-fluoroazetidine-1-carboxylate?
The InChIKey is ZFWBQFDZIBKTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN8O4/c1-22(2,3)36-21(33)32-11-23(24,12-32)13-35-17-9-26-8-16(34-4)20(17)15-5-18(31-30-15)29-19-10-27-14(6-25)7-28-19/h5,7-10H,11-13H2,1-4H3,(H2,28,29,30,31).
What are the key properties of tert-butyl 3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxymethyl]-3-fluoroazetidine-1-carboxylate?
tert-butyl 3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxymethyl]-3-fluoroazetidine-1-carboxylate has a molecular weight of 496.50 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxymethyl]-3-fluoroazetidine-1-carboxylate is sourced from PubChem (CID 164938371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).