N-[(E)-2-[3-[4-[3-(fluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1H-indazol-5-yl]prop-1-enyl]prop-2-en-1-imine

C27H22FN5 — CID 139326292

IUPACN-[(E)-2-[3-[4-[3-(fluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1H-indazol-5-yl]prop-1-enyl]prop-2-en-1-imine
SMILESC=C/C=N/C=C(\C)c1ccc2[nH]nc(-c3nc4c(-c5cccc(CF)c5)cccc4[nH]3)c2c1
InChIInChI=1S/C27H22FN5/c1-3-12-29-16-17(2)19-10-11-23-22(14-19)26(33-32-23)27-30-24-9-5-8-21(25(24)31-27)20-7-4-6-18(13-20)15-28/h3-14,16H,1,15H2,2H3,(H,30,31)(H,32,33)/b17-16+,29-12+
InChIKeyHKOQXGFNJDIDCE-GIPCJNGXSA-N
MW435.51 g/mol
LogP6.86
Rot. Bonds6

About N-[(E)-2-[3-[4-[3-(fluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1H-indazol-5-yl]prop-1-enyl]prop-2-en-1-imine

N-[(E)-2-[3-[4-[3-(fluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1H-indazol-5-yl]prop-1-enyl]prop-2-en-1-imine (PubChem CID 139326292) has the molecular formula C27H22FN5 and a molecular weight of 435.51 g/mol. Its IUPAC name is N-[(E)-2-[3-[4-[3-(fluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1H-indazol-5-yl]prop-1-enyl]prop-2-en-1-imine.

Molecular Properties

Compound NameN-[(E)-2-[3-[4-[3-(fluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1H-indazol-5-yl]prop-1-enyl]prop-2-en-1-imine
PubChem CID139326292
Molecular FormulaC27H22FN5
Molecular Weight435.51 g/mol
Exact Mass435.19
IUPAC NameN-[(E)-2-[3-[4-[3-(fluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1H-indazol-5-yl]prop-1-enyl]prop-2-en-1-imine
SMILESC=C/C=N/C=C(\C)c1ccc2[nH]nc(-c3nc4c(-c5cccc(CF)c5)cccc4[nH]3)c2c1
InChIInChI=1S/C27H22FN5/c1-3-12-29-16-17(2)19-10-11-23-22(14-19)26(33-32-23)27-30-24-9-5-8-21(25(24)31-27)20-7-4-6-18(13-20)15-28/h3-14,16H,1,15H2,2H3,(H,30,31)(H,32,33)/b17-16+,29-12+
InChIKeyHKOQXGFNJDIDCE-GIPCJNGXSA-N
XLogP6.86
TPSA69.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.51
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-2-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]prop-1-enyl]iminoprop-1-en-2-amine
CID 166866364
N-methylidene-N'-[(E)-2-[3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]prop-1-enyl]methanimidamide
CID 137255120
N-methylidene-N'-[(E)-2-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]methanimidamide
CID 137230393
N-[(3E,5E)-5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]cyclobutanecarboxamide
CID 144667677
N-methylidene-N'-[(E)-2-[3-(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]methanimidamide
CID 137232592
2-[5-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-7-thiophen-3-yl-3H-imidazo[4,5-c]pyridine
CID 145308701
N-[[5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
CID 139424455
1-[5-[3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine
CID 136509608
5-pyridin-3-yl-3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridine
CID 137109752
3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
CID 137057302
16-methyl-3,16,20,27,28,33-hexazaheptacyclo[21.5.2.12,5.110,14.118,22.04,9.026,29]tritriaconta-1(28),2,4(9),5,7,10,12,14(32),18(31),19,21,23(30),24,26(29)-tetradecaene
CID 153295741
N'-[(E)-2-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]prop-1-enyl]-N-methylidenemethanimidamide
CID 139435482

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-[3-[4-[3-(fluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1H-indazol-5-yl]prop-1-enyl]prop-2-en-1-imine?
The IUPAC name of N-[(E)-2-[3-[4-[3-(fluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1H-indazol-5-yl]prop-1-enyl]prop-2-en-1-imine (CID 139326292) is N-[(E)-2-[3-[4-[3-(fluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1H-indazol-5-yl]prop-1-enyl]prop-2-en-1-imine.
What is the SMILES notation for N-[(E)-2-[3-[4-[3-(fluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1H-indazol-5-yl]prop-1-enyl]prop-2-en-1-imine?
The canonical SMILES for N-[(E)-2-[3-[4-[3-(fluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1H-indazol-5-yl]prop-1-enyl]prop-2-en-1-imine is C=C/C=N/C=C(\C)c1ccc2[nH]nc(-c3nc4c(-c5cccc(CF)c5)cccc4[nH]3)c2c1.
What is the InChIKey of N-[(E)-2-[3-[4-[3-(fluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1H-indazol-5-yl]prop-1-enyl]prop-2-en-1-imine?
The InChIKey is HKOQXGFNJDIDCE-GIPCJNGXSA-N. The full InChI is InChI=1S/C27H22FN5/c1-3-12-29-16-17(2)19-10-11-23-22(14-19)26(33-32-23)27-30-24-9-5-8-21(25(24)31-27)20-7-4-6-18(13-20)15-28/h3-14,16H,1,15H2,2H3,(H,30,31)(H,32,33)/b17-16+,29-12+.
What are the key properties of N-[(E)-2-[3-[4-[3-(fluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1H-indazol-5-yl]prop-1-enyl]prop-2-en-1-imine?
N-[(E)-2-[3-[4-[3-(fluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1H-indazol-5-yl]prop-1-enyl]prop-2-en-1-imine has a molecular weight of 435.51 g/mol, XLogP of 6.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-[3-[4-[3-(fluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1H-indazol-5-yl]prop-1-enyl]prop-2-en-1-imine is sourced from PubChem (CID 139326292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).