4-[2,4-diamino-5-[(E)-7-(cyclohexylamino)-7-oxohept-1-enyl]pyridine-3-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;ethane

C34H42F3N7O2 — CID 168934363

IUPAC4-[2,4-diamino-5-[(E)-7-(cyclohexylamino)-7-oxohept-1-enyl]pyridine-3-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;ethane
SMILESCC.[H]/N=C(\c1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1)c1c(N)ncc(/C=C/CCCCC(=O)NC2CCCCC2)c1N
InChIInChI=1S/C32H36F3N7O2.C2H6/c33-32(34,35)23-16-17-39-25(18-23)42-31(44)21-14-12-20(13-15-21)28(36)27-29(37)22(19-40-30(27)38)8-4-1-2-7-11-26(43)41-24-9-5-3-6-10-24;1-2/h4,8,12-19,24,36H,1-3,5-7,9-11H2,(H,41,43)(H4,37,38,40)(H,39,42,44);1-2H3/b8-4+,36-28+;
InChIKeyQBZZJUCDUCNLPU-QOJHVWMQSA-N
MW637.75 g/mol
LogP7.38
Rot. Bonds11

About 4-[2,4-diamino-5-[(E)-7-(cyclohexylamino)-7-oxohept-1-enyl]pyridine-3-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;ethane

4-[2,4-diamino-5-[(E)-7-(cyclohexylamino)-7-oxohept-1-enyl]pyridine-3-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;ethane (PubChem CID 168934363) has the molecular formula C34H42F3N7O2 and a molecular weight of 637.75 g/mol. Its IUPAC name is 4-[2,4-diamino-5-[(E)-7-(cyclohexylamino)-7-oxohept-1-enyl]pyridine-3-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;ethane.

Molecular Properties

Compound Name4-[2,4-diamino-5-[(E)-7-(cyclohexylamino)-7-oxohept-1-enyl]pyridine-3-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;ethane
PubChem CID168934363
Molecular FormulaC34H42F3N7O2
Molecular Weight637.75 g/mol
Exact Mass637.34
IUPAC Name4-[2,4-diamino-5-[(E)-7-(cyclohexylamino)-7-oxohept-1-enyl]pyridine-3-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;ethane
SMILESCC.[H]/N=C(\c1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1)c1c(N)ncc(/C=C/CCCCC(=O)NC2CCCCC2)c1N
InChIInChI=1S/C32H36F3N7O2.C2H6/c33-32(34,35)23-16-17-39-25(18-23)42-31(44)21-14-12-20(13-15-21)28(36)27-29(37)22(19-40-30(27)38)8-4-1-2-7-11-26(43)41-24-9-5-3-6-10-24;1-2/h4,8,12-19,24,36H,1-3,5-7,9-11H2,(H,41,43)(H4,37,38,40)(H,39,42,44);1-2H3/b8-4+,36-28+;
InChIKeyQBZZJUCDUCNLPU-QOJHVWMQSA-N
XLogP7.38
TPSA159.87 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.75
LogP ≤ 57.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[2,4-diamino-5-[(E)-7-(cyclohexylamino)-7-oxohept-1-enyl]pyridine-3-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;ethane with MolForge

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Related Compounds

cyclohexanamine;ethane;methyl (E)-7-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-2H-pyrazolo[4,3-c]pyridin-7-yl]hept-6-enoate
CID 168934327
4-[2-amino-5-chloro-4-[[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]pyridine-3-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 144510191
N-[3-[[(E)-5-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-2H-pyrazolo[4,3-c]pyridin-7-yl]pent-4-enyl]-[2-(cyclohexylamino)-2-oxoethyl]amino]-3-oxopropyl]-6-[3-(2,4-dioxo-1,3-diazinan-1-yl)azetidin-1-yl]pyridine-3-carboxamide
CID 171800270
4-[(2E,9S)-18-amino-12-methyl-10-oxo-6,11,15,19-tetrazatricyclo[14.4.0.06,9]icosa-1(20),2,16,18-tetraene-17-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 168934322
4-[4-amino-7-[(E)-5-[[2-(cyclohexylamino)-2-oxoethyl]-[3-[1-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]piperidin-4-yl]propanoyl]amino]pent-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 171800250
4-[[2,4-diamino-5-[7-(cyclohexanecarbonylamino)heptyl]-3-pyridinyl]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 168934324
4-[3-amino-6-chloro-1-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]pyrazin-1-ium-2-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 123407793
4-[4-amino-7-[(E)-4-[[4-(cyclohexylamino)-4-oxobutan-2-yl]amino]but-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-fluoro-2-pyridinyl)benzamide
CID 168935284
4-[4-amino-7-[(E)-4-[3-(cyclopentylamino)-3-oxopropoxy]but-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-cyano-2-pyridinyl)benzamide
CID 168935280
N-cyclopropyl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]acetamide
CID 66329445
4-[8-amino-3-[(3R)-3-(propanoylamino)cyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 144509992
4-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118623339

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-diamino-5-[(E)-7-(cyclohexylamino)-7-oxohept-1-enyl]pyridine-3-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;ethane?
The IUPAC name of 4-[2,4-diamino-5-[(E)-7-(cyclohexylamino)-7-oxohept-1-enyl]pyridine-3-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;ethane (CID 168934363) is 4-[2,4-diamino-5-[(E)-7-(cyclohexylamino)-7-oxohept-1-enyl]pyridine-3-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;ethane.
What is the SMILES notation for 4-[2,4-diamino-5-[(E)-7-(cyclohexylamino)-7-oxohept-1-enyl]pyridine-3-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;ethane?
The canonical SMILES for 4-[2,4-diamino-5-[(E)-7-(cyclohexylamino)-7-oxohept-1-enyl]pyridine-3-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;ethane is CC.[H]/N=C(\c1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1)c1c(N)ncc(/C=C/CCCCC(=O)NC2CCCCC2)c1N.
What is the InChIKey of 4-[2,4-diamino-5-[(E)-7-(cyclohexylamino)-7-oxohept-1-enyl]pyridine-3-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;ethane?
The InChIKey is QBZZJUCDUCNLPU-QOJHVWMQSA-N. The full InChI is InChI=1S/C32H36F3N7O2.C2H6/c33-32(34,35)23-16-17-39-25(18-23)42-31(44)21-14-12-20(13-15-21)28(36)27-29(37)22(19-40-30(27)38)8-4-1-2-7-11-26(43)41-24-9-5-3-6-10-24;1-2/h4,8,12-19,24,36H,1-3,5-7,9-11H2,(H,41,43)(H4,37,38,40)(H,39,42,44);1-2H3/b8-4+,36-28+;.
What are the key properties of 4-[2,4-diamino-5-[(E)-7-(cyclohexylamino)-7-oxohept-1-enyl]pyridine-3-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;ethane?
4-[2,4-diamino-5-[(E)-7-(cyclohexylamino)-7-oxohept-1-enyl]pyridine-3-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;ethane has a molecular weight of 637.75 g/mol, XLogP of 7.38, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-diamino-5-[(E)-7-(cyclohexylamino)-7-oxohept-1-enyl]pyridine-3-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;ethane is sourced from PubChem (CID 168934363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).