CID 160622298

C34H47FN6O4 — CID 160622298

IUPAC—
SMILESC.C=CCCC(=O)CC(C)=O.[3H]F.[H]/N=C(\N)c1ccc(CNC(=O)Cc2c(-c3cccc(N)c3)n(C)cc(NC(C)C)c2=O)cc1
InChIInChI=1S/C25H30N6O2.C8H12O2.CH4.FH/c1-15(2)30-21-14-31(3)23(18-5-4-6-19(26)11-18)20(24(21)33)12-22(32)29-13-16-7-9-17(10-8-16)25(27)28;1-3-4-5-8(10)6-7(2)9;;/h4-11,14-15,30H,12-13,26H2,1-3H3,(H3,27,28)(H,29,32);3H,1,4-6H2,2H3;1H4;1H/i/hT
InChIKeyRGVYXXXTQKVIGD-MNYXATJNSA-N
MW624.79 g/mol
LogP4.89
Rot. Bonds13

About CID 160622298

CID 160622298 (PubChem CID 160622298) has the molecular formula C34H47FN6O4 and a molecular weight of 624.79 g/mol.

Molecular Properties

Compound NameCID 160622298
PubChem CID160622298
Molecular FormulaC34H47FN6O4
Molecular Weight624.79 g/mol
Exact Mass624.37
IUPAC Name—
SMILESC.C=CCCC(=O)CC(C)=O.[3H]F.[H]/N=C(\N)c1ccc(CNC(=O)Cc2c(-c3cccc(N)c3)n(C)cc(NC(C)C)c2=O)cc1
InChIInChI=1S/C25H30N6O2.C8H12O2.CH4.FH/c1-15(2)30-21-14-31(3)23(18-5-4-6-19(26)11-18)20(24(21)33)12-22(32)29-13-16-7-9-17(10-8-16)25(27)28;1-3-4-5-8(10)6-7(2)9;;/h4-11,14-15,30H,12-13,26H2,1-3H3,(H3,27,28)(H,29,32);3H,1,4-6H2,2H3;1H4;1H/i/hT
InChIKeyRGVYXXXTQKVIGD-MNYXATJNSA-N
XLogP4.89
TPSA173.16 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.79
LogP ≤ 54.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3-aminophenyl)-4-chloro-1-hydroxy-6-methylimino-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 10160362
2-[3-(3-aminophenyl)-6-cyclobutylimino-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 10160723
2-[2-(3-aminophenyl)-3-chloro-6-hydroxy-5-(2-methoxyethylamino)phenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 10184431
methyl 3-amino-5-[5-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-oxo-3-(propan-2-ylamino)-1H-pyridazin-6-yl]benzoate
CID 10141266
2-[6-(3-aminophenyl)-3-(2,2-dimethylhydrazinyl)-2-oxo-1-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 10181307
2-[3-(3-aminophenyl)-4-chloro-1-hydroxy-6-(3-pyrrolidin-1-ylpropylimino)-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 10230448
2-[3-(3-aminophenyl)-4-chloro-6-cyclopentylimino-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 10185022
N-[(4-carbamimidoylphenyl)methyl]-2-[2-(3,5-diaminophenyl)-5-(2-ethyl-2-methylhydrazinyl)-4-oxo-1H-pyridin-3-yl]acetamide
CID 10204982
4-[(E)-4-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]but-2-enyl]benzenecarboximidamide
CID 20802965
N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(3,5-diaminophenyl)-6-hydroxy-5-(2,2,2-trifluoroethylamino)phenyl]acetamide
CID 10186357
2-[3-(3-aminophenyl)-4-chloro-6-[2-(3-chlorophenyl)ethylimino]-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 10166575
4-[2-[2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]acetyl]hydrazinyl]benzenecarboximidamide
CID 20802967

Frequently Asked Questions

What is the IUPAC name of CID 160622298?
The IUPAC name of CID 160622298 (CID 160622298) is not available.
What is the SMILES notation for CID 160622298?
The canonical SMILES for CID 160622298 is C.C=CCCC(=O)CC(C)=O.[3H]F.[H]/N=C(\N)c1ccc(CNC(=O)Cc2c(-c3cccc(N)c3)n(C)cc(NC(C)C)c2=O)cc1.
What is the InChIKey of CID 160622298?
The InChIKey is RGVYXXXTQKVIGD-MNYXATJNSA-N. The full InChI is InChI=1S/C25H30N6O2.C8H12O2.CH4.FH/c1-15(2)30-21-14-31(3)23(18-5-4-6-19(26)11-18)20(24(21)33)12-22(32)29-13-16-7-9-17(10-8-16)25(27)28;1-3-4-5-8(10)6-7(2)9;;/h4-11,14-15,30H,12-13,26H2,1-3H3,(H3,27,28)(H,29,32);3H,1,4-6H2,2H3;1H4;1H/i/hT.
What are the key properties of CID 160622298?
CID 160622298 has a molecular weight of 624.79 g/mol, XLogP of 4.89, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160622298 is sourced from PubChem (CID 160622298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).