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

C23H26F2N6O4S — CID 71280539

IUPACN-tert-butyl-2-[5-(difluoromethoxy)-1-(3-methylsulfonylpropyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)(C)NC(=O)c1c[nH]c2ncc(-c3nn(CCCS(C)(=O)=O)c4ccc(OC(F)F)cc34)nc12
InChIInChI=1S/C23H26F2N6O4S/c1-23(2,3)29-21(32)15-11-26-20-19(15)28-16(12-27-20)18-14-10-13(35-22(24)25)6-7-17(14)31(30-18)8-5-9-36(4,33)34/h6-7,10-12,22H,5,8-9H2,1-4H3,(H,26,27)(H,29,32)
InChIKeyBSZVMKVCBNUVGR-UHFFFAOYSA-N
MW520.56 g/mol
LogP3.54
Rot. Bonds8

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

N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-methylsulfonylpropyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71280539) has the molecular formula C23H26F2N6O4S and a molecular weight of 520.56 g/mol. Its IUPAC name is N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-methylsulfonylpropyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-[5-(difluoromethoxy)-1-(3-methylsulfonylpropyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71280539
Molecular FormulaC23H26F2N6O4S
Molecular Weight520.56 g/mol
Exact Mass520.17
IUPAC NameN-tert-butyl-2-[5-(difluoromethoxy)-1-(3-methylsulfonylpropyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)(C)NC(=O)c1c[nH]c2ncc(-c3nn(CCCS(C)(=O)=O)c4ccc(OC(F)F)cc34)nc12
InChIInChI=1S/C23H26F2N6O4S/c1-23(2,3)29-21(32)15-11-26-20-19(15)28-16(12-27-20)18-14-10-13(35-22(24)25)6-7-17(14)31(30-18)8-5-9-36(4,33)34/h6-7,10-12,22H,5,8-9H2,1-4H3,(H,26,27)(H,29,32)
InChIKeyBSZVMKVCBNUVGR-UHFFFAOYSA-N
XLogP3.54
TPSA131.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.56
LogP ≤ 53.54
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-methylsulfonylpropyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-methylsulfonylpropyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71280539) is N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-methylsulfonylpropyl)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-methylsulfonylpropyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-methylsulfonylpropyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3nn(CCCS(C)(=O)=O)c4ccc(OC(F)F)cc34)nc12.
What is the InChIKey of N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-methylsulfonylpropyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is BSZVMKVCBNUVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N6O4S/c1-23(2,3)29-21(32)15-11-26-20-19(15)28-16(12-27-20)18-14-10-13(35-22(24)25)6-7-17(14)31(30-18)8-5-9-36(4,33)34/h6-7,10-12,22H,5,8-9H2,1-4H3,(H,26,27)(H,29,32).
What are the key properties of N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-methylsulfonylpropyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-methylsulfonylpropyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 520.56 g/mol, XLogP of 3.54, 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-methylsulfonylpropyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71280539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).