4-(3-aminopyrazin-2-yl)-2-fluoro-N-[(3-fluoro-5-methylphenyl)methyl]benzamide;1,1-difluoro-2-methylcyclohexane;ethane;methanol

C29H38F4N4O2 — CID 144840498

IUPAC4-(3-aminopyrazin-2-yl)-2-fluoro-N-[(3-fluoro-5-methylphenyl)methyl]benzamide;1,1-difluoro-2-methylcyclohexane;ethane;methanol
SMILESCC.CC1CCCCC1(F)F.CO.Cc1cc(F)cc(CNC(=O)c2ccc(-c3nccnc3N)cc2F)c1
InChIInChI=1S/C19H16F2N4O.C7H12F2.C2H6.CH4O/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;1-6-4-2-3-5-7(6,8)9;2*1-2/h2-9H,10H2,1H3,(H2,22,24)(H,25,26);6H,2-5H2,1H3;1-2H3;2H,1H3
InChIKeyBFQXIQGSIKSYKP-UHFFFAOYSA-N
MW550.64 g/mol
LogP6.71
Rot. Bonds4

About 4-(3-aminopyrazin-2-yl)-2-fluoro-N-[(3-fluoro-5-methylphenyl)methyl]benzamide;1,1-difluoro-2-methylcyclohexane;ethane;methanol

4-(3-aminopyrazin-2-yl)-2-fluoro-N-[(3-fluoro-5-methylphenyl)methyl]benzamide;1,1-difluoro-2-methylcyclohexane;ethane;methanol (PubChem CID 144840498) has the molecular formula C29H38F4N4O2 and a molecular weight of 550.64 g/mol. Its IUPAC name is 4-(3-aminopyrazin-2-yl)-2-fluoro-N-[(3-fluoro-5-methylphenyl)methyl]benzamide;1,1-difluoro-2-methylcyclohexane;ethane;methanol.

Molecular Properties

Compound Name4-(3-aminopyrazin-2-yl)-2-fluoro-N-[(3-fluoro-5-methylphenyl)methyl]benzamide;1,1-difluoro-2-methylcyclohexane;ethane;methanol
PubChem CID144840498
Molecular FormulaC29H38F4N4O2
Molecular Weight550.64 g/mol
Exact Mass550.29
IUPAC Name4-(3-aminopyrazin-2-yl)-2-fluoro-N-[(3-fluoro-5-methylphenyl)methyl]benzamide;1,1-difluoro-2-methylcyclohexane;ethane;methanol
SMILESCC.CC1CCCCC1(F)F.CO.Cc1cc(F)cc(CNC(=O)c2ccc(-c3nccnc3N)cc2F)c1
InChIInChI=1S/C19H16F2N4O.C7H12F2.C2H6.CH4O/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;1-6-4-2-3-5-7(6,8)9;2*1-2/h2-9H,10H2,1H3,(H2,22,24)(H,25,26);6H,2-5H2,1H3;1-2H3;2H,1H3
InChIKeyBFQXIQGSIKSYKP-UHFFFAOYSA-N
XLogP6.71
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.64
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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;cyclohexanol;ethane;methanamine
CID 144840568
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-[(3-bromo-5-fluorophenyl)methyl]-2-fluorobenzamide;2,2-difluorocyclohexan-1-ol;N-methylmethanamine
CID 144840385
4-(3-aminopyrazin-2-yl)-N-[(3-ethyl-5-fluorophenyl)methyl]-2-fluorobenzamide
CID 134503941
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-aminopyrazin-2-yl)-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 141444513
4-[2-amino-5-(1,1-dioxothian-4-yl)-3-pyridinyl]-N-benzyl-2-fluorobenzamide
CID 118045524
4-[2-amino-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-pyridinyl]-N-benzyl-2-fluorobenzamide
CID 134216187
4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]benzamide
CID 123426409

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopyrazin-2-yl)-2-fluoro-N-[(3-fluoro-5-methylphenyl)methyl]benzamide;1,1-difluoro-2-methylcyclohexane;ethane;methanol?
The IUPAC name of 4-(3-aminopyrazin-2-yl)-2-fluoro-N-[(3-fluoro-5-methylphenyl)methyl]benzamide;1,1-difluoro-2-methylcyclohexane;ethane;methanol (CID 144840498) is 4-(3-aminopyrazin-2-yl)-2-fluoro-N-[(3-fluoro-5-methylphenyl)methyl]benzamide;1,1-difluoro-2-methylcyclohexane;ethane;methanol.
What is the SMILES notation for 4-(3-aminopyrazin-2-yl)-2-fluoro-N-[(3-fluoro-5-methylphenyl)methyl]benzamide;1,1-difluoro-2-methylcyclohexane;ethane;methanol?
The canonical SMILES for 4-(3-aminopyrazin-2-yl)-2-fluoro-N-[(3-fluoro-5-methylphenyl)methyl]benzamide;1,1-difluoro-2-methylcyclohexane;ethane;methanol is CC.CC1CCCCC1(F)F.CO.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;1,1-difluoro-2-methylcyclohexane;ethane;methanol?
The InChIKey is BFQXIQGSIKSYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O.C7H12F2.C2H6.CH4O/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;1-6-4-2-3-5-7(6,8)9;2*1-2/h2-9H,10H2,1H3,(H2,22,24)(H,25,26);6H,2-5H2,1H3;1-2H3;2H,1H3.
What are the key properties of 4-(3-aminopyrazin-2-yl)-2-fluoro-N-[(3-fluoro-5-methylphenyl)methyl]benzamide;1,1-difluoro-2-methylcyclohexane;ethane;methanol?
4-(3-aminopyrazin-2-yl)-2-fluoro-N-[(3-fluoro-5-methylphenyl)methyl]benzamide;1,1-difluoro-2-methylcyclohexane;ethane;methanol has a molecular weight of 550.64 g/mol, XLogP of 6.71, 4 rotatable bonds, 3 hydrogen bond donors, and 5 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;1,1-difluoro-2-methylcyclohexane;ethane;methanol is sourced from PubChem (CID 144840498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).