N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-morpholin-4-ylpropyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C26H31F2N7O3 — CID 71280152

IUPACN-tert-butyl-2-[5-(difluoromethoxy)-1-(3-morpholin-4-ylpropyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)(C)NC(=O)c1c[nH]c2ncc(-c3nn(CCCN4CCOCC4)c4ccc(OC(F)F)cc34)nc12
InChIInChI=1S/C26H31F2N7O3/c1-26(2,3)32-24(36)18-14-29-23-22(18)31-19(15-30-23)21-17-13-16(38-25(27)28)5-6-20(17)35(33-21)8-4-7-34-9-11-37-12-10-34/h5-6,13-15,25H,4,7-12H2,1-3H3,(H,29,30)(H,32,36)
InChIKeyNHFGAFCRDIOQKK-UHFFFAOYSA-N
MW527.58 g/mol
LogP3.83
Rot. Bonds8

About N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-morpholin-4-ylpropyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-morpholin-4-ylpropyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71280152) has the molecular formula C26H31F2N7O3 and a molecular weight of 527.58 g/mol. Its IUPAC name is N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-morpholin-4-ylpropyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-[5-(difluoromethoxy)-1-(3-morpholin-4-ylpropyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71280152
Molecular FormulaC26H31F2N7O3
Molecular Weight527.58 g/mol
Exact Mass527.25
IUPAC NameN-tert-butyl-2-[5-(difluoromethoxy)-1-(3-morpholin-4-ylpropyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)(C)NC(=O)c1c[nH]c2ncc(-c3nn(CCCN4CCOCC4)c4ccc(OC(F)F)cc34)nc12
InChIInChI=1S/C26H31F2N7O3/c1-26(2,3)32-24(36)18-14-29-23-22(18)31-19(15-30-23)21-17-13-16(38-25(27)28)5-6-20(17)35(33-21)8-4-7-34-9-11-37-12-10-34/h5-6,13-15,25H,4,7-12H2,1-3H3,(H,29,30)(H,32,36)
InChIKeyNHFGAFCRDIOQKK-UHFFFAOYSA-N
XLogP3.83
TPSA110.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.58
LogP ≤ 53.83
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-[5-(difluoromethoxy)-1-(3-morpholin-4-ylpropyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-morpholin-4-ylpropyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71280152) is N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-morpholin-4-ylpropyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-morpholin-4-ylpropyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-morpholin-4-ylpropyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3nn(CCCN4CCOCC4)c4ccc(OC(F)F)cc34)nc12.
What is the InChIKey of N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-morpholin-4-ylpropyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is NHFGAFCRDIOQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N7O3/c1-26(2,3)32-24(36)18-14-29-23-22(18)31-19(15-30-23)21-17-13-16(38-25(27)28)5-6-20(17)35(33-21)8-4-7-34-9-11-37-12-10-34/h5-6,13-15,25H,4,7-12H2,1-3H3,(H,29,30)(H,32,36).
What are the key properties of N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-morpholin-4-ylpropyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-morpholin-4-ylpropyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 527.58 g/mol, XLogP of 3.83, 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-[5-(difluoromethoxy)-1-(3-morpholin-4-ylpropyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71280152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).