N-tert-butyl-2-[1-[3-(3-cyanoazetidin-1-yl)propyl]-5-(difluoromethoxy)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C26H28F2N8O2 — CID 71279859

IUPACN-tert-butyl-2-[1-[3-(3-cyanoazetidin-1-yl)propyl]-5-(difluoromethoxy)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)(C)NC(=O)c1c[nH]c2ncc(-c3nn(CCCN4CC(C#N)C4)c4ccc(OC(F)F)cc34)nc12
InChIInChI=1S/C26H28F2N8O2/c1-26(2,3)33-24(37)18-11-30-23-22(18)32-19(12-31-23)21-17-9-16(38-25(27)28)5-6-20(17)36(34-21)8-4-7-35-13-15(10-29)14-35/h5-6,9,11-12,15,25H,4,7-8,13-14H2,1-3H3,(H,30,31)(H,33,37)
InChIKeyQDEXGWDKHGXMCI-UHFFFAOYSA-N
MW522.56 g/mol
LogP3.95
Rot. Bonds8

About N-tert-butyl-2-[1-[3-(3-cyanoazetidin-1-yl)propyl]-5-(difluoromethoxy)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

N-tert-butyl-2-[1-[3-(3-cyanoazetidin-1-yl)propyl]-5-(difluoromethoxy)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71279859) has the molecular formula C26H28F2N8O2 and a molecular weight of 522.56 g/mol. Its IUPAC name is N-tert-butyl-2-[1-[3-(3-cyanoazetidin-1-yl)propyl]-5-(difluoromethoxy)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-[1-[3-(3-cyanoazetidin-1-yl)propyl]-5-(difluoromethoxy)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71279859
Molecular FormulaC26H28F2N8O2
Molecular Weight522.56 g/mol
Exact Mass522.23
IUPAC NameN-tert-butyl-2-[1-[3-(3-cyanoazetidin-1-yl)propyl]-5-(difluoromethoxy)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)(C)NC(=O)c1c[nH]c2ncc(-c3nn(CCCN4CC(C#N)C4)c4ccc(OC(F)F)cc34)nc12
InChIInChI=1S/C26H28F2N8O2/c1-26(2,3)33-24(37)18-11-30-23-22(18)32-19(12-31-23)21-17-9-16(38-25(27)28)5-6-20(17)36(34-21)8-4-7-35-13-15(10-29)14-35/h5-6,9,11-12,15,25H,4,7-8,13-14H2,1-3H3,(H,30,31)(H,33,37)
InChIKeyQDEXGWDKHGXMCI-UHFFFAOYSA-N
XLogP3.95
TPSA124.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.56
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[1-[3-(3-cyanoazetidin-1-yl)propyl]-5-(difluoromethoxy)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-tert-butyl-2-[1-[3-(3-cyanoazetidin-1-yl)propyl]-5-(difluoromethoxy)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71279859) is N-tert-butyl-2-[1-[3-(3-cyanoazetidin-1-yl)propyl]-5-(difluoromethoxy)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-tert-butyl-2-[1-[3-(3-cyanoazetidin-1-yl)propyl]-5-(difluoromethoxy)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-tert-butyl-2-[1-[3-(3-cyanoazetidin-1-yl)propyl]-5-(difluoromethoxy)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3nn(CCCN4CC(C#N)C4)c4ccc(OC(F)F)cc34)nc12.
What is the InChIKey of N-tert-butyl-2-[1-[3-(3-cyanoazetidin-1-yl)propyl]-5-(difluoromethoxy)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is QDEXGWDKHGXMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N8O2/c1-26(2,3)33-24(37)18-11-30-23-22(18)32-19(12-31-23)21-17-9-16(38-25(27)28)5-6-20(17)36(34-21)8-4-7-35-13-15(10-29)14-35/h5-6,9,11-12,15,25H,4,7-8,13-14H2,1-3H3,(H,30,31)(H,33,37).
What are the key properties of N-tert-butyl-2-[1-[3-(3-cyanoazetidin-1-yl)propyl]-5-(difluoromethoxy)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-tert-butyl-2-[1-[3-(3-cyanoazetidin-1-yl)propyl]-5-(difluoromethoxy)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 522.56 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[1-[3-(3-cyanoazetidin-1-yl)propyl]-5-(difluoromethoxy)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71279859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).