3-[3-[2-[(5E)-5-[(E)-3-[5-(cyclohexylmethyl)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine

C37H42FN7 — CID 145252896

IUPAC3-[3-[2-[(5E)-5-[(E)-3-[5-(cyclohexylmethyl)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine
SMILESC=c1c(-c2nc3nccc(-c4cc(F)cc(CCCN(C)C)c4)c3[nH]2)n[nH]/c1=C/C=C(\C)c1cncc(CC2CCCCC2)c1
InChIInChI=1S/C37H42FN7/c1-24(30-19-28(22-39-23-30)17-26-9-6-5-7-10-26)12-13-33-25(2)34(44-43-33)37-41-35-32(14-15-40-36(35)42-37)29-18-27(20-31(38)21-29)11-8-16-45(3)4/h12-15,18-23,26,43H,2,5-11,16-17H2,1,3-4H3,(H,40,41,42)/b24-12+,33-13+
InChIKeyOINVTNJETBHKSN-ODRZLZIWSA-N
MW603.79 g/mol
LogP6.46
Rot. Bonds10

About 3-[3-[2-[(5E)-5-[(E)-3-[5-(cyclohexylmethyl)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine

3-[3-[2-[(5E)-5-[(E)-3-[5-(cyclohexylmethyl)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine (PubChem CID 145252896) has the molecular formula C37H42FN7 and a molecular weight of 603.79 g/mol. Its IUPAC name is 3-[3-[2-[(5E)-5-[(E)-3-[5-(cyclohexylmethyl)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[3-[2-[(5E)-5-[(E)-3-[5-(cyclohexylmethyl)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine
PubChem CID145252896
Molecular FormulaC37H42FN7
Molecular Weight603.79 g/mol
Exact Mass603.35
IUPAC Name3-[3-[2-[(5E)-5-[(E)-3-[5-(cyclohexylmethyl)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine
SMILESC=c1c(-c2nc3nccc(-c4cc(F)cc(CCCN(C)C)c4)c3[nH]2)n[nH]/c1=C/C=C(\C)c1cncc(CC2CCCCC2)c1
InChIInChI=1S/C37H42FN7/c1-24(30-19-28(22-39-23-30)17-26-9-6-5-7-10-26)12-13-33-25(2)34(44-43-33)37-41-35-32(14-15-40-36(35)42-37)29-18-27(20-31(38)21-29)11-8-16-45(3)4/h12-15,18-23,26,43H,2,5-11,16-17H2,1,3-4H3,(H,40,41,42)/b24-12+,33-13+
InChIKeyOINVTNJETBHKSN-ODRZLZIWSA-N
XLogP6.46
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.79
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[3-[2-[(5E)-5-[(E)-3-[5-(cyclohexylmethyl)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine with MolForge

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Related Compounds

N-[[5-[(E,4E)-4-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
CID 145253420
N-(3-cyclohexylprop-1-en-2-yl)-5-[(E,4E)-4-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridin-3-amine
CID 145254360
5-[(E,4E)-4-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine
CID 145253316
3-[3-[2-[5-(5-ethyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine
CID 145035447
2-[(4E,5E)-4-[2-[5-(cyclohexylmethyl)-3-pyridinyl]prop-2-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-7-pyridin-4-yl-1H-imidazo[4,5-b]pyridine
CID 145035464
1-cyclopentyl-N-[[5-[(E,4E)-4-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]methyl]methanamine
CID 145251787
1-[(1E)-1-[2-[(5E)-5-[(E)-3-[5-(cyclohexylmethyl)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-4-methylpiperazine
CID 145253200
3-[3-fluoro-5-[2-[5-[5-(piperidin-4-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N,N-dimethylpropan-1-amine
CID 145251318
N-[3-[2-[(4E,5E)-4-[2-[5-(cyclohexylmethyl)-3-pyridinyl]prop-2-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 145033306
2-[5-[5-(cyclohexylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-7-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridine;ethane;7-(4-fluorophenyl)-2-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridine
CID 145036340
N-(1-cyclohexylethenyl)-5-[(E,4E)-4-[2-[3-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]propyl-methylamino]-5-[7-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-4-methylidenepyrazol-3-ylidene]but-2-en-2-yl]pyridin-3-amine;ethane
CID 145248875
N-but-1-en-2-yl-5-[3-[7-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine
CID 145038170

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[(5E)-5-[(E)-3-[5-(cyclohexylmethyl)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[3-[2-[(5E)-5-[(E)-3-[5-(cyclohexylmethyl)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine (CID 145252896) is 3-[3-[2-[(5E)-5-[(E)-3-[5-(cyclohexylmethyl)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[3-[2-[(5E)-5-[(E)-3-[5-(cyclohexylmethyl)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[3-[2-[(5E)-5-[(E)-3-[5-(cyclohexylmethyl)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine is C=c1c(-c2nc3nccc(-c4cc(F)cc(CCCN(C)C)c4)c3[nH]2)n[nH]/c1=C/C=C(\C)c1cncc(CC2CCCCC2)c1.
What is the InChIKey of 3-[3-[2-[(5E)-5-[(E)-3-[5-(cyclohexylmethyl)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine?
The InChIKey is OINVTNJETBHKSN-ODRZLZIWSA-N. The full InChI is InChI=1S/C37H42FN7/c1-24(30-19-28(22-39-23-30)17-26-9-6-5-7-10-26)12-13-33-25(2)34(44-43-33)37-41-35-32(14-15-40-36(35)42-37)29-18-27(20-31(38)21-29)11-8-16-45(3)4/h12-15,18-23,26,43H,2,5-11,16-17H2,1,3-4H3,(H,40,41,42)/b24-12+,33-13+.
What are the key properties of 3-[3-[2-[(5E)-5-[(E)-3-[5-(cyclohexylmethyl)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine?
3-[3-[2-[(5E)-5-[(E)-3-[5-(cyclohexylmethyl)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine has a molecular weight of 603.79 g/mol, XLogP of 6.46, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[(5E)-5-[(E)-3-[5-(cyclohexylmethyl)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 145252896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).