2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridine-3-carboxamide;tert-butyl N-[1-(3-amino-6-bromopyrazin-2-yl)oxy-2-methylpropan-2-yl]carbamate

C41H48BrF4N11O5 — CID 121316912

IUPAC2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridine-3-carboxamide;tert-butyl N-[1-(3-amino-6-bromopyrazin-2-yl)oxy-2-methylpropan-2-yl]carbamate
SMILESCC(C)(COc1nc(Br)cnc1N)NC(=O)OC(C)(C)C.CC(C)(N)COc1nc(-c2ccc(CNc3ncc(C(F)(F)F)cc3C(=O)Nc3ccc(F)cc3)cc2)cnc1N
InChIInChI=1S/C28H27F4N7O2.C13H21BrN4O3/c1-27(2,34)15-41-26-23(33)35-14-22(39-26)17-5-3-16(4-6-17)12-36-24-21(11-18(13-37-24)28(30,31)32)25(40)38-20-9-7-19(29)8-10-20;1-12(2,3)21-11(19)18-13(4,5)7-20-10-9(15)16-6-8(14)17-10/h3-11,13-14H,12,15,34H2,1-2H3,(H2,33,35)(H,36,37)(H,38,40);6H,7H2,1-5H3,(H2,15,16)(H,18,19)
InChIKeyJSRRULRHIPNOMF-UHFFFAOYSA-N
MW930.80 g/mol
LogP7.76
Rot. Bonds13

About 2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridine-3-carboxamide;tert-butyl N-[1-(3-amino-6-bromopyrazin-2-yl)oxy-2-methylpropan-2-yl]carbamate

2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridine-3-carboxamide;tert-butyl N-[1-(3-amino-6-bromopyrazin-2-yl)oxy-2-methylpropan-2-yl]carbamate (PubChem CID 121316912) has the molecular formula C41H48BrF4N11O5 and a molecular weight of 930.80 g/mol. Its IUPAC name is 2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridine-3-carboxamide;tert-butyl N-[1-(3-amino-6-bromopyrazin-2-yl)oxy-2-methylpropan-2-yl]carbamate.

Molecular Properties

Compound Name2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridine-3-carboxamide;tert-butyl N-[1-(3-amino-6-bromopyrazin-2-yl)oxy-2-methylpropan-2-yl]carbamate
PubChem CID121316912
Molecular FormulaC41H48BrF4N11O5
Molecular Weight930.80 g/mol
Exact Mass929.30
IUPAC Name2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridine-3-carboxamide;tert-butyl N-[1-(3-amino-6-bromopyrazin-2-yl)oxy-2-methylpropan-2-yl]carbamate
SMILESCC(C)(COc1nc(Br)cnc1N)NC(=O)OC(C)(C)C.CC(C)(N)COc1nc(-c2ccc(CNc3ncc(C(F)(F)F)cc3C(=O)Nc3ccc(F)cc3)cc2)cnc1N
InChIInChI=1S/C28H27F4N7O2.C13H21BrN4O3/c1-27(2,34)15-41-26-23(33)35-14-22(39-26)17-5-3-16(4-6-17)12-36-24-21(11-18(13-37-24)28(30,31)32)25(40)38-20-9-7-19(29)8-10-20;1-12(2,3)21-11(19)18-13(4,5)7-20-10-9(15)16-6-8(14)17-10/h3-11,13-14H,12,15,34H2,1-2H3,(H2,33,35)(H,36,37)(H,38,40);6H,7H2,1-5H3,(H2,15,16)(H,18,19)
InChIKeyJSRRULRHIPNOMF-UHFFFAOYSA-N
XLogP7.76
TPSA240.43 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500930.80
LogP ≤ 57.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridine-3-carboxamide;tert-butyl N-[1-(3-amino-6-bromopyrazin-2-yl)oxy-2-methylpropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridine-3-carboxamide;tert-butyl N-[1-(3-amino-6-bromopyrazin-2-yl)oxy-2-methylpropan-2-yl]carbamate?
The IUPAC name of 2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridine-3-carboxamide;tert-butyl N-[1-(3-amino-6-bromopyrazin-2-yl)oxy-2-methylpropan-2-yl]carbamate (CID 121316912) is 2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridine-3-carboxamide;tert-butyl N-[1-(3-amino-6-bromopyrazin-2-yl)oxy-2-methylpropan-2-yl]carbamate.
What is the SMILES notation for 2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridine-3-carboxamide;tert-butyl N-[1-(3-amino-6-bromopyrazin-2-yl)oxy-2-methylpropan-2-yl]carbamate?
The canonical SMILES for 2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridine-3-carboxamide;tert-butyl N-[1-(3-amino-6-bromopyrazin-2-yl)oxy-2-methylpropan-2-yl]carbamate is CC(C)(COc1nc(Br)cnc1N)NC(=O)OC(C)(C)C.CC(C)(N)COc1nc(-c2ccc(CNc3ncc(C(F)(F)F)cc3C(=O)Nc3ccc(F)cc3)cc2)cnc1N.
What is the InChIKey of 2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridine-3-carboxamide;tert-butyl N-[1-(3-amino-6-bromopyrazin-2-yl)oxy-2-methylpropan-2-yl]carbamate?
The InChIKey is JSRRULRHIPNOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N7O2.C13H21BrN4O3/c1-27(2,34)15-41-26-23(33)35-14-22(39-26)17-5-3-16(4-6-17)12-36-24-21(11-18(13-37-24)28(30,31)32)25(40)38-20-9-7-19(29)8-10-20;1-12(2,3)21-11(19)18-13(4,5)7-20-10-9(15)16-6-8(14)17-10/h3-11,13-14H,12,15,34H2,1-2H3,(H2,33,35)(H,36,37)(H,38,40);6H,7H2,1-5H3,(H2,15,16)(H,18,19).
What are the key properties of 2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridine-3-carboxamide;tert-butyl N-[1-(3-amino-6-bromopyrazin-2-yl)oxy-2-methylpropan-2-yl]carbamate?
2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridine-3-carboxamide;tert-butyl N-[1-(3-amino-6-bromopyrazin-2-yl)oxy-2-methylpropan-2-yl]carbamate has a molecular weight of 930.80 g/mol, XLogP of 7.76, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridine-3-carboxamide;tert-butyl N-[1-(3-amino-6-bromopyrazin-2-yl)oxy-2-methylpropan-2-yl]carbamate is sourced from PubChem (CID 121316912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).