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

C24H26F2N8O4 — CID 164938388

IUPACtert-butyl 3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxymethyl]-3-(difluoromethyl)azetidine-1-carboxylate
SMILESCOc1cncc(OCC2(C(F)F)CN(C(=O)OC(C)(C)C)C2)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
InChIInChI=1S/C24H26F2N8O4/c1-23(2,3)38-22(35)34-11-24(12-34,21(25)26)13-37-17-9-28-8-16(36-4)20(17)15-5-18(33-32-15)31-19-10-29-14(6-27)7-30-19/h5,7-10,21H,11-13H2,1-4H3,(H2,30,31,32,33)
InChIKeyHOFRATXEFFBYPG-UHFFFAOYSA-N
MW528.52 g/mol
LogP3.77
Rot. Bonds8

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

tert-butyl 3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxymethyl]-3-(difluoromethyl)azetidine-1-carboxylate (PubChem CID 164938388) has the molecular formula C24H26F2N8O4 and a molecular weight of 528.52 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-(difluoromethyl)azetidine-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-(difluoromethyl)azetidine-1-carboxylate
PubChem CID164938388
Molecular FormulaC24H26F2N8O4
Molecular Weight528.52 g/mol
Exact Mass528.20
IUPAC Nametert-butyl 3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxymethyl]-3-(difluoromethyl)azetidine-1-carboxylate
SMILESCOc1cncc(OCC2(C(F)F)CN(C(=O)OC(C)(C)C)C2)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
InChIInChI=1S/C24H26F2N8O4/c1-23(2,3)38-22(35)34-11-24(12-34,21(25)26)13-37-17-9-28-8-16(36-4)20(17)15-5-18(33-32-15)31-19-10-29-14(6-27)7-30-19/h5,7-10,21H,11-13H2,1-4H3,(H2,30,31,32,33)
InChIKeyHOFRATXEFFBYPG-UHFFFAOYSA-N
XLogP3.77
TPSA151.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.52
LogP ≤ 53.77
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-(difluoromethyl)azetidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(difluoromethyl)azetidine-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-(difluoromethyl)azetidine-1-carboxylate (CID 164938388) is tert-butyl 3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxymethyl]-3-(difluoromethyl)azetidine-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-(difluoromethyl)azetidine-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-(difluoromethyl)azetidine-1-carboxylate is COc1cncc(OCC2(C(F)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-(difluoromethyl)azetidine-1-carboxylate?
The InChIKey is HOFRATXEFFBYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N8O4/c1-23(2,3)38-22(35)34-11-24(12-34,21(25)26)13-37-17-9-28-8-16(36-4)20(17)15-5-18(33-32-15)31-19-10-29-14(6-27)7-30-19/h5,7-10,21H,11-13H2,1-4H3,(H2,30,31,32,33).
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-(difluoromethyl)azetidine-1-carboxylate?
tert-butyl 3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxymethyl]-3-(difluoromethyl)azetidine-1-carboxylate has a molecular weight of 528.52 g/mol, XLogP of 3.77, 8 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-(difluoromethyl)azetidine-1-carboxylate is sourced from PubChem (CID 164938388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).