N-tert-butyl-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid

C36H29F6N11O3 — CID 161084199

IUPACN-tert-butyl-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESCn1nc(-c2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)c2ccc(C(F)(F)F)cc21.Cn1nc(-c2cnc3[nH]cc(C(=O)O)c3n2)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C20H19F3N6O.C16H10F3N5O2/c1-19(2,3)27-18(30)12-8-24-17-16(12)26-13(9-25-17)15-11-6-5-10(20(21,22)23)7-14(11)29(4)28-15;1-24-11-4-7(16(17,18)19)2-3-8(11)12(23-24)10-6-21-14-13(22-10)9(5-20-14)15(25)26/h5-9H,1-4H3,(H,24,25)(H,27,30);2-6H,1H3,(H,20,21)(H,25,26)
InChIKeyUGHGNJAWMLOECX-UHFFFAOYSA-N
MW777.69 g/mol
LogP7.29
Rot. Bonds4

About N-tert-butyl-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid

N-tert-butyl-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 161084199) has the molecular formula C36H29F6N11O3 and a molecular weight of 777.69 g/mol. Its IUPAC name is N-tert-butyl-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

Molecular Properties

Compound NameN-tert-butyl-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
PubChem CID161084199
Molecular FormulaC36H29F6N11O3
Molecular Weight777.69 g/mol
Exact Mass777.24
IUPAC NameN-tert-butyl-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESCn1nc(-c2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)c2ccc(C(F)(F)F)cc21.Cn1nc(-c2cnc3[nH]cc(C(=O)O)c3n2)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C20H19F3N6O.C16H10F3N5O2/c1-19(2,3)27-18(30)12-8-24-17-16(12)26-13(9-25-17)15-11-6-5-10(20(21,22)23)7-14(11)29(4)28-15;1-24-11-4-7(16(17,18)19)2-3-8(11)12(23-24)10-6-21-14-13(22-10)9(5-20-14)15(25)26/h5-9H,1-4H3,(H,24,25)(H,27,30);2-6H,1H3,(H,20,21)(H,25,26)
InChIKeyUGHGNJAWMLOECX-UHFFFAOYSA-N
XLogP7.29
TPSA185.18 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.69
LogP ≤ 57.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-tert-butyl-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The IUPAC name of N-tert-butyl-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (CID 161084199) is N-tert-butyl-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid.
What is the SMILES notation for N-tert-butyl-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The canonical SMILES for N-tert-butyl-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid is Cn1nc(-c2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)c2ccc(C(F)(F)F)cc21.Cn1nc(-c2cnc3[nH]cc(C(=O)O)c3n2)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of N-tert-butyl-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The InChIKey is UGHGNJAWMLOECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O.C16H10F3N5O2/c1-19(2,3)27-18(30)12-8-24-17-16(12)26-13(9-25-17)15-11-6-5-10(20(21,22)23)7-14(11)29(4)28-15;1-24-11-4-7(16(17,18)19)2-3-8(11)12(23-24)10-6-21-14-13(22-10)9(5-20-14)15(25)26/h5-9H,1-4H3,(H,24,25)(H,27,30);2-6H,1H3,(H,20,21)(H,25,26).
What are the key properties of N-tert-butyl-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
N-tert-butyl-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid has a molecular weight of 777.69 g/mol, XLogP of 7.29, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 161084199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).