acetic acid;2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoyl-2-fluoro-5-hydroxyphenyl)methyl]acetamide

C28H33F4N7O7 — CID 136656195

IUPACacetic acid;2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoyl-2-fluoro-5-hydroxyphenyl)methyl]acetamide
SMILESCC(=O)O.CC(=O)O.[H]/N=C(\N)c1cc(F)c(CNC(=O)Cn2c(-c3cc(N)cc(C(F)(F)F)c3)cnc(NC(C)C)c2=O)cc1O
InChIInChI=1S/C24H25F4N7O3.2C2H4O2/c1-11(2)34-22-23(38)35(18(9-33-22)12-3-14(24(26,27)28)6-15(29)4-12)10-20(37)32-8-13-5-19(36)16(21(30)31)7-17(13)25;2*1-2(3)4/h3-7,9,11,36H,8,10,29H2,1-2H3,(H3,30,31)(H,32,37)(H,33,34);2*1H3,(H,3,4)
InChIKeyQPRJKHKAPQQVNH-UHFFFAOYSA-N
MW655.61 g/mol
LogP2.96
Rot. Bonds8

About acetic acid;2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoyl-2-fluoro-5-hydroxyphenyl)methyl]acetamide

acetic acid;2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoyl-2-fluoro-5-hydroxyphenyl)methyl]acetamide (PubChem CID 136656195) has the molecular formula C28H33F4N7O7 and a molecular weight of 655.61 g/mol. Its IUPAC name is acetic acid;2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoyl-2-fluoro-5-hydroxyphenyl)methyl]acetamide.

Molecular Properties

Compound Nameacetic acid;2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoyl-2-fluoro-5-hydroxyphenyl)methyl]acetamide
PubChem CID136656195
Molecular FormulaC28H33F4N7O7
Molecular Weight655.61 g/mol
Exact Mass655.24
IUPAC Nameacetic acid;2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoyl-2-fluoro-5-hydroxyphenyl)methyl]acetamide
SMILESCC(=O)O.CC(=O)O.[H]/N=C(\N)c1cc(F)c(CNC(=O)Cn2c(-c3cc(N)cc(C(F)(F)F)c3)cnc(NC(C)C)c2=O)cc1O
InChIInChI=1S/C24H25F4N7O3.2C2H4O2/c1-11(2)34-22-23(38)35(18(9-33-22)12-3-14(24(26,27)28)6-15(29)4-12)10-20(37)32-8-13-5-19(36)16(21(30)31)7-17(13)25;2*1-2(3)4/h3-7,9,11,36H,8,10,29H2,1-2H3,(H3,30,31)(H,32,37)(H,33,34);2*1H3,(H,3,4)
InChIKeyQPRJKHKAPQQVNH-UHFFFAOYSA-N
XLogP2.96
TPSA246.74 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.61
LogP ≤ 52.96
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoyl-2-fluoro-5-hydroxyphenyl)methyl]acetamide?
The IUPAC name of acetic acid;2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoyl-2-fluoro-5-hydroxyphenyl)methyl]acetamide (CID 136656195) is acetic acid;2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoyl-2-fluoro-5-hydroxyphenyl)methyl]acetamide.
What is the SMILES notation for acetic acid;2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoyl-2-fluoro-5-hydroxyphenyl)methyl]acetamide?
The canonical SMILES for acetic acid;2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoyl-2-fluoro-5-hydroxyphenyl)methyl]acetamide is CC(=O)O.CC(=O)O.[H]/N=C(\N)c1cc(F)c(CNC(=O)Cn2c(-c3cc(N)cc(C(F)(F)F)c3)cnc(NC(C)C)c2=O)cc1O.
What is the InChIKey of acetic acid;2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoyl-2-fluoro-5-hydroxyphenyl)methyl]acetamide?
The InChIKey is QPRJKHKAPQQVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4N7O3.2C2H4O2/c1-11(2)34-22-23(38)35(18(9-33-22)12-3-14(24(26,27)28)6-15(29)4-12)10-20(37)32-8-13-5-19(36)16(21(30)31)7-17(13)25;2*1-2(3)4/h3-7,9,11,36H,8,10,29H2,1-2H3,(H3,30,31)(H,32,37)(H,33,34);2*1H3,(H,3,4).
What are the key properties of acetic acid;2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoyl-2-fluoro-5-hydroxyphenyl)methyl]acetamide?
acetic acid;2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoyl-2-fluoro-5-hydroxyphenyl)methyl]acetamide has a molecular weight of 655.61 g/mol, XLogP of 2.96, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoyl-2-fluoro-5-hydroxyphenyl)methyl]acetamide is sourced from PubChem (CID 136656195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).