CID 158959533

C25H35ClF2N8O2 — CID 158959533

IUPAC—
SMILESC.CF.[3H]F.[H]/N=C(\N)CCNc1nc(Cl)c(-c2ccccc2)n(CC(=O)NCc2ccc(/C(N)=N/[H])cc2)c1=O.[H][3H]
InChIInChI=1S/C23H25ClN8O2.CH3F.CH4.FH.H2/c24-20-19(15-4-2-1-3-5-15)32(23(34)22(31-20)29-11-10-17(25)26)13-18(33)30-12-14-6-8-16(9-7-14)21(27)28;1-2;;;/h1-9H,10-13H2,(H3,25,26)(H3,27,28)(H,29,31)(H,30,33);1H3;1H4;2*1H/i;;;;1+2/hT
InChIKeyJMLAYYXHELCINO-NVLIOJPLSA-N
MW557.07 g/mol
LogP3.52
Rot. Bonds10

About CID 158959533

CID 158959533 (PubChem CID 158959533) has the molecular formula C25H35ClF2N8O2 and a molecular weight of 557.07 g/mol.

Molecular Properties

Compound NameCID 158959533
PubChem CID158959533
Molecular FormulaC25H35ClF2N8O2
Molecular Weight557.07 g/mol
Exact Mass556.27
IUPAC Name—
SMILESC.CF.[3H]F.[H]/N=C(\N)CCNc1nc(Cl)c(-c2ccccc2)n(CC(=O)NCc2ccc(/C(N)=N/[H])cc2)c1=O.[H][3H]
InChIInChI=1S/C23H25ClN8O2.CH3F.CH4.FH.H2/c24-20-19(15-4-2-1-3-5-15)32(23(34)22(31-20)29-11-10-17(25)26)13-18(33)30-12-14-6-8-16(9-7-14)21(27)28;1-2;;;/h1-9H,10-13H2,(H3,25,26)(H3,27,28)(H,29,31)(H,30,33);1H3;1H4;2*1H/i;;;;1+2/hT
InChIKeyJMLAYYXHELCINO-NVLIOJPLSA-N
XLogP3.52
TPSA175.76 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.07
LogP ≤ 53.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 10885334
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(2-isocyanoethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide
CID 20608772
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(prop-2-enylamino)pyrazin-1-yl]acetamide
CID 11037740
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[4-(diaminomethylideneamino)butylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide;trihydrochloride
CID 162332014
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[2-(3-chlorophenyl)ethylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide
CID 11734310
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(2-isocyanoethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 159627631
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(cyclohexylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide
CID 10896304
2-[3-(1-adamantylamino)-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 11734268
2-[2-benzyl-3-chloro-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 10951551
[amino-[4-[[[2-[3-[(4-carbamimidoyl-5-methylcyclohexa-1,3-dien-1-yl)methylamino]-5-chloro-2-oxo-6-phenylpyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium
CID 142097172
3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-5-(2-ethyl-2-methylhydrazinyl)-6-oxopyrazin-2-yl]benzoic acid
CID 10230056
N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-5-(cyclobutylamino)-2-(2-hydroxyphenyl)-6-oxopyrazin-1-yl]acetamide
CID 10939772

Frequently Asked Questions

What is the IUPAC name of CID 158959533?
The IUPAC name of CID 158959533 (CID 158959533) is not available.
What is the SMILES notation for CID 158959533?
The canonical SMILES for CID 158959533 is C.CF.[3H]F.[H]/N=C(\N)CCNc1nc(Cl)c(-c2ccccc2)n(CC(=O)NCc2ccc(/C(N)=N/[H])cc2)c1=O.[H][3H].
What is the InChIKey of CID 158959533?
The InChIKey is JMLAYYXHELCINO-NVLIOJPLSA-N. The full InChI is InChI=1S/C23H25ClN8O2.CH3F.CH4.FH.H2/c24-20-19(15-4-2-1-3-5-15)32(23(34)22(31-20)29-11-10-17(25)26)13-18(33)30-12-14-6-8-16(9-7-14)21(27)28;1-2;;;/h1-9H,10-13H2,(H3,25,26)(H3,27,28)(H,29,31)(H,30,33);1H3;1H4;2*1H/i;;;;1+2/hT.
What are the key properties of CID 158959533?
CID 158959533 has a molecular weight of 557.07 g/mol, XLogP of 3.52, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158959533 is sourced from PubChem (CID 158959533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).