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

C23H26F2N6O4 — CID 71279672

IUPACN-tert-butyl-2-[5-(difluoromethoxy)-1-(3,4-dihydroxybutyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)(C)NC(=O)c1c[nH]c2ncc(-c3nn(CCC(O)CO)c4ccc(OC(F)F)cc34)nc12
InChIInChI=1S/C23H26F2N6O4/c1-23(2,3)29-21(34)15-9-26-20-19(15)28-16(10-27-20)18-14-8-13(35-22(24)25)4-5-17(14)31(30-18)7-6-12(33)11-32/h4-5,8-10,12,22,32-33H,6-7,11H2,1-3H3,(H,26,27)(H,29,34)
InChIKeyATKOHELMYPRRBT-UHFFFAOYSA-N
MW488.50 g/mol
LogP2.85
Rot. Bonds8

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

N-tert-butyl-2-[5-(difluoromethoxy)-1-(3,4-dihydroxybutyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71279672) has the molecular formula C23H26F2N6O4 and a molecular weight of 488.50 g/mol. Its IUPAC name is N-tert-butyl-2-[5-(difluoromethoxy)-1-(3,4-dihydroxybutyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-[5-(difluoromethoxy)-1-(3,4-dihydroxybutyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71279672
Molecular FormulaC23H26F2N6O4
Molecular Weight488.50 g/mol
Exact Mass488.20
IUPAC NameN-tert-butyl-2-[5-(difluoromethoxy)-1-(3,4-dihydroxybutyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)(C)NC(=O)c1c[nH]c2ncc(-c3nn(CCC(O)CO)c4ccc(OC(F)F)cc34)nc12
InChIInChI=1S/C23H26F2N6O4/c1-23(2,3)29-21(34)15-9-26-20-19(15)28-16(10-27-20)18-14-8-13(35-22(24)25)4-5-17(14)31(30-18)7-6-12(33)11-32/h4-5,8-10,12,22,32-33H,6-7,11H2,1-3H3,(H,26,27)(H,29,34)
InChIKeyATKOHELMYPRRBT-UHFFFAOYSA-N
XLogP2.85
TPSA138.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[5-(difluoromethoxy)-1-(3,4-dihydroxybutyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-tert-butyl-2-[5-(difluoromethoxy)-1-(3,4-dihydroxybutyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71279672) is N-tert-butyl-2-[5-(difluoromethoxy)-1-(3,4-dihydroxybutyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-tert-butyl-2-[5-(difluoromethoxy)-1-(3,4-dihydroxybutyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-tert-butyl-2-[5-(difluoromethoxy)-1-(3,4-dihydroxybutyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3nn(CCC(O)CO)c4ccc(OC(F)F)cc34)nc12.
What is the InChIKey of N-tert-butyl-2-[5-(difluoromethoxy)-1-(3,4-dihydroxybutyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is ATKOHELMYPRRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N6O4/c1-23(2,3)29-21(34)15-9-26-20-19(15)28-16(10-27-20)18-14-8-13(35-22(24)25)4-5-17(14)31(30-18)7-6-12(33)11-32/h4-5,8-10,12,22,32-33H,6-7,11H2,1-3H3,(H,26,27)(H,29,34).
What are the key properties of N-tert-butyl-2-[5-(difluoromethoxy)-1-(3,4-dihydroxybutyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-tert-butyl-2-[5-(difluoromethoxy)-1-(3,4-dihydroxybutyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 488.50 g/mol, XLogP of 2.85, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[5-(difluoromethoxy)-1-(3,4-dihydroxybutyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71279672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).