4-(3-aminopyrazin-2-yl)-N-[(3-bromo-5-fluorophenyl)methyl]-2-fluorobenzamide;2,2-difluorocyclohexan-1-ol;N-methylmethanamine

C26H30BrF4N5O2 — CID 144840385

IUPAC4-(3-aminopyrazin-2-yl)-N-[(3-bromo-5-fluorophenyl)methyl]-2-fluorobenzamide;2,2-difluorocyclohexan-1-ol;N-methylmethanamine
SMILESCNC.Nc1nccnc1-c1ccc(C(=O)NCc2cc(F)cc(Br)c2)c(F)c1.OC1CCCCC1(F)F
InChIInChI=1S/C18H13BrF2N4O.C6H10F2O.C2H7N/c19-12-5-10(6-13(20)8-12)9-25-18(26)14-2-1-11(7-15(14)21)16-17(22)24-4-3-23-16;7-6(8)4-2-1-3-5(6)9;1-3-2/h1-8H,9H2,(H2,22,24)(H,25,26);5,9H,1-4H2;3H,1-2H3
InChIKeyLOXLAYNXJUEGCR-UHFFFAOYSA-N
MW600.46 g/mol
LogP5.09
Rot. Bonds4

About 4-(3-aminopyrazin-2-yl)-N-[(3-bromo-5-fluorophenyl)methyl]-2-fluorobenzamide;2,2-difluorocyclohexan-1-ol;N-methylmethanamine

4-(3-aminopyrazin-2-yl)-N-[(3-bromo-5-fluorophenyl)methyl]-2-fluorobenzamide;2,2-difluorocyclohexan-1-ol;N-methylmethanamine (PubChem CID 144840385) has the molecular formula C26H30BrF4N5O2 and a molecular weight of 600.46 g/mol. Its IUPAC name is 4-(3-aminopyrazin-2-yl)-N-[(3-bromo-5-fluorophenyl)methyl]-2-fluorobenzamide;2,2-difluorocyclohexan-1-ol;N-methylmethanamine.

Molecular Properties

Compound Name4-(3-aminopyrazin-2-yl)-N-[(3-bromo-5-fluorophenyl)methyl]-2-fluorobenzamide;2,2-difluorocyclohexan-1-ol;N-methylmethanamine
PubChem CID144840385
Molecular FormulaC26H30BrF4N5O2
Molecular Weight600.46 g/mol
Exact Mass599.15
IUPAC Name4-(3-aminopyrazin-2-yl)-N-[(3-bromo-5-fluorophenyl)methyl]-2-fluorobenzamide;2,2-difluorocyclohexan-1-ol;N-methylmethanamine
SMILESCNC.Nc1nccnc1-c1ccc(C(=O)NCc2cc(F)cc(Br)c2)c(F)c1.OC1CCCCC1(F)F
InChIInChI=1S/C18H13BrF2N4O.C6H10F2O.C2H7N/c19-12-5-10(6-13(20)8-12)9-25-18(26)14-2-1-11(7-15(14)21)16-17(22)24-4-3-23-16;7-6(8)4-2-1-3-5(6)9;1-3-2/h1-8H,9H2,(H2,22,24)(H,25,26);5,9H,1-4H2;3H,1-2H3
InChIKeyLOXLAYNXJUEGCR-UHFFFAOYSA-N
XLogP5.09
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.46
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-aminopyrazin-2-yl)-2-fluoro-N-[(3-fluoro-5-methylphenyl)methyl]benzamide;1,1-difluoro-2-methylcyclohexane;ethane;methanol
CID 144840498
4-(3-aminopyrazin-2-yl)-2-fluoro-N-[(3-fluoro-5-methylphenyl)methyl]benzamide;cyclohexanol;ethane;methanamine
CID 144840568
4-(3-aminopyrazin-2-yl)-2-fluoro-N-[(3-fluoro-5-methylphenyl)methyl]benzamide;cyclopentane;ethane;methanol
CID 144840547
4-(3-aminopyrazin-2-yl)-N-[(3-ethyl-5-fluorophenyl)methyl]-2-fluorobenzamide
CID 134503941
4-(3-aminopyrazin-2-yl)-2-fluoro-N-[(3-fluoro-5-methylphenyl)methyl]benzamide;ethane;methanamine;methoxycyclohexane
CID 144840521
4-(3-aminopyrazin-2-yl)-N-benzyl-2-fluorobenzamide
CID 134503879
4-(3-aminopyrazin-2-yl)-N-[(3-chlorophenyl)methyl]-2-fluorobenzamide
CID 134503855
cyclohexanol;ethane;methyl 4-(3-aminopyrazin-2-yl)-2-fluorobenzoate
CID 144840536
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 122412819
4-(3-aminopyrazin-2-yl)-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 141444513
4-[2-amino-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-pyridinyl]-N-benzyl-2-fluorobenzamide
CID 134216187
4-[3-amino-6-(4-deuterio-4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045407

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopyrazin-2-yl)-N-[(3-bromo-5-fluorophenyl)methyl]-2-fluorobenzamide;2,2-difluorocyclohexan-1-ol;N-methylmethanamine?
The IUPAC name of 4-(3-aminopyrazin-2-yl)-N-[(3-bromo-5-fluorophenyl)methyl]-2-fluorobenzamide;2,2-difluorocyclohexan-1-ol;N-methylmethanamine (CID 144840385) is 4-(3-aminopyrazin-2-yl)-N-[(3-bromo-5-fluorophenyl)methyl]-2-fluorobenzamide;2,2-difluorocyclohexan-1-ol;N-methylmethanamine.
What is the SMILES notation for 4-(3-aminopyrazin-2-yl)-N-[(3-bromo-5-fluorophenyl)methyl]-2-fluorobenzamide;2,2-difluorocyclohexan-1-ol;N-methylmethanamine?
The canonical SMILES for 4-(3-aminopyrazin-2-yl)-N-[(3-bromo-5-fluorophenyl)methyl]-2-fluorobenzamide;2,2-difluorocyclohexan-1-ol;N-methylmethanamine is CNC.Nc1nccnc1-c1ccc(C(=O)NCc2cc(F)cc(Br)c2)c(F)c1.OC1CCCCC1(F)F.
What is the InChIKey of 4-(3-aminopyrazin-2-yl)-N-[(3-bromo-5-fluorophenyl)methyl]-2-fluorobenzamide;2,2-difluorocyclohexan-1-ol;N-methylmethanamine?
The InChIKey is LOXLAYNXJUEGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF2N4O.C6H10F2O.C2H7N/c19-12-5-10(6-13(20)8-12)9-25-18(26)14-2-1-11(7-15(14)21)16-17(22)24-4-3-23-16;7-6(8)4-2-1-3-5(6)9;1-3-2/h1-8H,9H2,(H2,22,24)(H,25,26);5,9H,1-4H2;3H,1-2H3.
What are the key properties of 4-(3-aminopyrazin-2-yl)-N-[(3-bromo-5-fluorophenyl)methyl]-2-fluorobenzamide;2,2-difluorocyclohexan-1-ol;N-methylmethanamine?
4-(3-aminopyrazin-2-yl)-N-[(3-bromo-5-fluorophenyl)methyl]-2-fluorobenzamide;2,2-difluorocyclohexan-1-ol;N-methylmethanamine has a molecular weight of 600.46 g/mol, XLogP of 5.09, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopyrazin-2-yl)-N-[(3-bromo-5-fluorophenyl)methyl]-2-fluorobenzamide;2,2-difluorocyclohexan-1-ol;N-methylmethanamine is sourced from PubChem (CID 144840385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).