4-(3-aminopyrazin-2-yl)-2-fluoro-N-[(3-fluoro-5-methylphenyl)methyl]benzamide;ethane;methanamine;methoxycyclohexane

C29H41F2N5O2 — CID 144840521

IUPAC4-(3-aminopyrazin-2-yl)-2-fluoro-N-[(3-fluoro-5-methylphenyl)methyl]benzamide;ethane;methanamine;methoxycyclohexane
SMILESCC.CN.COC1CCCCC1.Cc1cc(F)cc(CNC(=O)c2ccc(-c3nccnc3N)cc2F)c1
InChIInChI=1S/C19H16F2N4O.C7H14O.C2H6.CH5N/c1-11-6-12(8-14(20)7-11)10-25-19(26)15-3-2-13(9-16(15)21)17-18(22)24-5-4-23-17;1-8-7-5-3-2-4-6-7;2*1-2/h2-9H,10H2,1H3,(H2,22,24)(H,25,26);7H,2-6H2,1H3;1-2H3;2H2,1H3
InChIKeyJLLZIAGMWZRVSI-UHFFFAOYSA-N
MW529.68 g/mol
LogP5.81
Rot. Bonds5

About 4-(3-aminopyrazin-2-yl)-2-fluoro-N-[(3-fluoro-5-methylphenyl)methyl]benzamide;ethane;methanamine;methoxycyclohexane

4-(3-aminopyrazin-2-yl)-2-fluoro-N-[(3-fluoro-5-methylphenyl)methyl]benzamide;ethane;methanamine;methoxycyclohexane (PubChem CID 144840521) has the molecular formula C29H41F2N5O2 and a molecular weight of 529.68 g/mol. Its IUPAC name is 4-(3-aminopyrazin-2-yl)-2-fluoro-N-[(3-fluoro-5-methylphenyl)methyl]benzamide;ethane;methanamine;methoxycyclohexane.

Molecular Properties

Compound Name4-(3-aminopyrazin-2-yl)-2-fluoro-N-[(3-fluoro-5-methylphenyl)methyl]benzamide;ethane;methanamine;methoxycyclohexane
PubChem CID144840521
Molecular FormulaC29H41F2N5O2
Molecular Weight529.68 g/mol
Exact Mass529.32
IUPAC Name4-(3-aminopyrazin-2-yl)-2-fluoro-N-[(3-fluoro-5-methylphenyl)methyl]benzamide;ethane;methanamine;methoxycyclohexane
SMILESCC.CN.COC1CCCCC1.Cc1cc(F)cc(CNC(=O)c2ccc(-c3nccnc3N)cc2F)c1
InChIInChI=1S/C19H16F2N4O.C7H14O.C2H6.CH5N/c1-11-6-12(8-14(20)7-11)10-25-19(26)15-3-2-13(9-16(15)21)17-18(22)24-5-4-23-17;1-8-7-5-3-2-4-6-7;2*1-2/h2-9H,10H2,1H3,(H2,22,24)(H,25,26);7H,2-6H2,1H3;1-2H3;2H2,1H3
InChIKeyJLLZIAGMWZRVSI-UHFFFAOYSA-N
XLogP5.81
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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)-2-fluoro-N-[(3-fluoro-5-methylphenyl)methyl]benzamide;1,1-difluoro-2-methylcyclohexane;ethane;methanol
CID 144840498
4-(3-aminopyrazin-2-yl)-N-[(3-ethyl-5-fluorophenyl)methyl]-2-fluorobenzamide
CID 134503941
4-(3-aminopyrazin-2-yl)-N-[(3-bromo-5-fluorophenyl)methyl]-2-fluorobenzamide;2,2-difluorocyclohexan-1-ol;N-methylmethanamine
CID 144840385
4-(3-aminopyrazin-2-yl)-N-benzyl-2-fluorobenzamide
CID 134503879
cyclohexanol;ethane;methyl 4-(3-aminopyrazin-2-yl)-2-fluorobenzoate
CID 144840536
4-(3-aminopyrazin-2-yl)-N-[(3-chlorophenyl)methyl]-2-fluorobenzamide
CID 134503855
4-(3-aminopyrazin-2-yl)-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 141444513
4-(2-amino-5-piperidin-4-yl-3-pyridinyl)-N-benzyl-2-fluorobenzamide
CID 144840517
tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate
CID 86705405
4-[3-amino-6-(1-hydroxypropan-2-yl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide;4-[3-amino-6-(3-methoxycyclohexyl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide;4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide;4-[3-amino-6-(3-methoxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 159531781

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopyrazin-2-yl)-2-fluoro-N-[(3-fluoro-5-methylphenyl)methyl]benzamide;ethane;methanamine;methoxycyclohexane?
The IUPAC name of 4-(3-aminopyrazin-2-yl)-2-fluoro-N-[(3-fluoro-5-methylphenyl)methyl]benzamide;ethane;methanamine;methoxycyclohexane (CID 144840521) is 4-(3-aminopyrazin-2-yl)-2-fluoro-N-[(3-fluoro-5-methylphenyl)methyl]benzamide;ethane;methanamine;methoxycyclohexane.
What is the SMILES notation for 4-(3-aminopyrazin-2-yl)-2-fluoro-N-[(3-fluoro-5-methylphenyl)methyl]benzamide;ethane;methanamine;methoxycyclohexane?
The canonical SMILES for 4-(3-aminopyrazin-2-yl)-2-fluoro-N-[(3-fluoro-5-methylphenyl)methyl]benzamide;ethane;methanamine;methoxycyclohexane is CC.CN.COC1CCCCC1.Cc1cc(F)cc(CNC(=O)c2ccc(-c3nccnc3N)cc2F)c1.
What is the InChIKey of 4-(3-aminopyrazin-2-yl)-2-fluoro-N-[(3-fluoro-5-methylphenyl)methyl]benzamide;ethane;methanamine;methoxycyclohexane?
The InChIKey is JLLZIAGMWZRVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O.C7H14O.C2H6.CH5N/c1-11-6-12(8-14(20)7-11)10-25-19(26)15-3-2-13(9-16(15)21)17-18(22)24-5-4-23-17;1-8-7-5-3-2-4-6-7;2*1-2/h2-9H,10H2,1H3,(H2,22,24)(H,25,26);7H,2-6H2,1H3;1-2H3;2H2,1H3.
What are the key properties of 4-(3-aminopyrazin-2-yl)-2-fluoro-N-[(3-fluoro-5-methylphenyl)methyl]benzamide;ethane;methanamine;methoxycyclohexane?
4-(3-aminopyrazin-2-yl)-2-fluoro-N-[(3-fluoro-5-methylphenyl)methyl]benzamide;ethane;methanamine;methoxycyclohexane has a molecular weight of 529.68 g/mol, XLogP of 5.81, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopyrazin-2-yl)-2-fluoro-N-[(3-fluoro-5-methylphenyl)methyl]benzamide;ethane;methanamine;methoxycyclohexane is sourced from PubChem (CID 144840521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).