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

C37H42FN7 — CID 145033306

IUPACN-[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
SMILESC=C(/C=c1/c(-c2nc3c(-c4cc(F)cc(NCCN(C)C)c4)cccc3[nH]2)n[nH]/c1=C/C)c1cncc(CC2CCCCC2)c1
InChIInChI=1S/C37H42FN7/c1-5-33-32(16-24(2)28-18-26(22-39-23-28)17-25-10-7-6-8-11-25)36(44-43-33)37-41-34-13-9-12-31(35(34)42-37)27-19-29(38)21-30(20-27)40-14-15-45(3)4/h5,9,12-13,16,18-23,25,40,43H,2,6-8,10-11,14-15,17H2,1,3-4H3,(H,41,42)/b32-16+,33-5+
InChIKeyJFJPEDYQZVIQPY-ZGGOTUQKSA-N
MW603.79 g/mol
LogP6.54
Rot. Bonds10

About 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

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 (PubChem CID 145033306) has the molecular formula C37H42FN7 and a molecular weight of 603.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID145033306
Molecular FormulaC37H42FN7
Molecular Weight603.79 g/mol
Exact Mass603.35
IUPAC NameN-[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
SMILESC=C(/C=c1/c(-c2nc3c(-c4cc(F)cc(NCCN(C)C)c4)cccc3[nH]2)n[nH]/c1=C/C)c1cncc(CC2CCCCC2)c1
InChIInChI=1S/C37H42FN7/c1-5-33-32(16-24(2)28-18-26(22-39-23-28)17-25-10-7-6-8-11-25)36(44-43-33)37-41-34-13-9-12-31(35(34)42-37)27-19-29(38)21-30(20-27)40-14-15-45(3)4/h5,9,12-13,16,18-23,25,40,43H,2,6-8,10-11,14-15,17H2,1,3-4H3,(H,41,42)/b32-16+,33-5+
InChIKeyJFJPEDYQZVIQPY-ZGGOTUQKSA-N
XLogP6.54
TPSA85.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.79
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-cyclohexylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine
CID 145033208
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
N-[3-fluoro-5-[2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 136942886
5-[(3E)-3-[(5E)-5-ethylidene-3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylpyridin-3-amine
CID 145032835
N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
CID 136942452
5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-ol
CID 136943193
N-(1-cyclohexylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine
CID 145034112
N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 136942453
N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 136942893
2-N-[5-[(3E)-3-[(5E)-5-ethylidene-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine
CID 145033285
N-[3-fluoro-5-[2-(4-fluoro-5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 136942876
2-[(4E,5E)-5-ethylidene-4-[2-[5-(piperidin-1-ylmethyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-(3-fluorophenyl)-1H-indole
CID 145254677

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(/C=c1/c(-c2nc3c(-c4cc(F)cc(NCCN(C)C)c4)cccc3[nH]2)n[nH]/c1=C/C)c1cncc(CC2CCCCC2)c1.
What is the InChIKey of 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?
The InChIKey is JFJPEDYQZVIQPY-ZGGOTUQKSA-N. The full InChI is InChI=1S/C37H42FN7/c1-5-33-32(16-24(2)28-18-26(22-39-23-28)17-25-10-7-6-8-11-25)36(44-43-33)37-41-34-13-9-12-31(35(34)42-37)27-19-29(38)21-30(20-27)40-14-15-45(3)4/h5,9,12-13,16,18-23,25,40,43H,2,6-8,10-11,14-15,17H2,1,3-4H3,(H,41,42)/b32-16+,33-5+.
What are the key properties of 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?
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 has a molecular weight of 603.79 g/mol, XLogP of 6.54, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145033306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).