2-[4-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrolidin-2-yl]phenyl]-2-imino-N-(pyrrolidin-2-ylmethyl)ethanamine

C47H54F2N8 — CID 123367914

IUPAC2-[4-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrolidin-2-yl]phenyl]-2-imino-N-(pyrrolidin-2-ylmethyl)ethanamine
SMILES[H]/N=C(\CNCC1CCCN1)c1ccc(C2CCC(c3ccc(-c4cnc(C5CCCN5)[nH]4)cc3)N2c2cc(F)c(N3CCC(c4ccccc4)CC3)c(F)c2)cc1
InChIInChI=1S/C47H54F2N8/c48-39-26-38(27-40(49)46(39)56-24-20-32(21-25-56)31-6-2-1-3-7-31)57-44(35-14-10-33(11-15-35)41(50)29-51-28-37-8-4-22-52-37)18-19-45(57)36-16-12-34(13-17-36)43-30-54-47(55-43)42-9-5-23-53-42/h1-3,6-7,10-17,26-27,30,32,37,42,44-45,50-53H,4-5,8-9,18-25,28-29H2,(H,54,55)/b50-41+
InChIKeyQVPKEIVJJIOPKN-HEEGGEDNSA-N
MW769.00 g/mol
LogP8.96
Rot. Bonds12

About 2-[4-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrolidin-2-yl]phenyl]-2-imino-N-(pyrrolidin-2-ylmethyl)ethanamine

2-[4-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrolidin-2-yl]phenyl]-2-imino-N-(pyrrolidin-2-ylmethyl)ethanamine (PubChem CID 123367914) has the molecular formula C47H54F2N8 and a molecular weight of 769.00 g/mol. Its IUPAC name is 2-[4-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrolidin-2-yl]phenyl]-2-imino-N-(pyrrolidin-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-[4-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrolidin-2-yl]phenyl]-2-imino-N-(pyrrolidin-2-ylmethyl)ethanamine
PubChem CID123367914
Molecular FormulaC47H54F2N8
Molecular Weight769.00 g/mol
Exact Mass768.44
IUPAC Name2-[4-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrolidin-2-yl]phenyl]-2-imino-N-(pyrrolidin-2-ylmethyl)ethanamine
SMILES[H]/N=C(\CNCC1CCCN1)c1ccc(C2CCC(c3ccc(-c4cnc(C5CCCN5)[nH]4)cc3)N2c2cc(F)c(N3CCC(c4ccccc4)CC3)c(F)c2)cc1
InChIInChI=1S/C47H54F2N8/c48-39-26-38(27-40(49)46(39)56-24-20-32(21-25-56)31-6-2-1-3-7-31)57-44(35-14-10-33(11-15-35)41(50)29-51-28-37-8-4-22-52-37)18-19-45(57)36-16-12-34(13-17-36)43-30-54-47(55-43)42-9-5-23-53-42/h1-3,6-7,10-17,26-27,30,32,37,42,44-45,50-53H,4-5,8-9,18-25,28-29H2,(H,54,55)/b50-41+
InChIKeyQVPKEIVJJIOPKN-HEEGGEDNSA-N
XLogP8.96
TPSA95.10 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.00
LogP ≤ 58.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[4-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrolidin-2-yl]phenyl]-2-imino-N-(pyrrolidin-2-ylmethyl)ethanamine with MolForge

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Related Compounds

(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1,1-diphenyl-2,3,4,9-tetrahydropyrido[3,4-b]indole
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(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone
CID 76332556
4-[2-Biphenyl-4-yl-5-(4-fluoro-phenyl)-3H-imidazol-4-yl]-pyridine
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2-(4-Aminomethylphenyl)-4-(4-fluorophenyl)-5-(4-pyridyl)-1H-imidazole
CID 10450182
Benzyl-{4-[4-(4-fluoro-phenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-benzyl}-methyl-amine
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CID 89492440
1-[4-[4-(4-fluorophenyl)-2-[4-[5-(4-fluorophenyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazol-2-yl]phenyl]-1H-imidazol-5-yl]phenyl]-4-methylpiperazine
CID 162662130
2-[(2S)-pyrrolidin-2-yl]-5-[4-(4-{2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl}phenyl)phenyl]-1H-imidazole
CID 24957158
2-((2S)-Pyrrolidin-2-yl)-5-(4-(4-(2-((2S)-pyrrolidin-2-yl)-1H-imidazol-5-yl)phenyl)phenyl)-1himidazole tetrahydrochloride
CID 91864750
1-[4-[2-[4-[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]phenyl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazol-5-yl]phenyl]-4-methylpiperazine
CID 162676144
4-N-[4-[5-(4-fluorophenyl)-1H-imidazol-4-yl]-2-pyridinyl]benzene-1,4-diamine
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5,5'-[(2R,5R)-1-[3,5-Difluoro-4-[4-(4-fluorophenyl)-1-piperidinyl]phenyl]-2,5-pyrrolidinediyl]bis[6-fluoro-2-(2S)-2-pyrrolidinyl-1H-benzimidazole]
CID 66629958

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrolidin-2-yl]phenyl]-2-imino-N-(pyrrolidin-2-ylmethyl)ethanamine?
The IUPAC name of 2-[4-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrolidin-2-yl]phenyl]-2-imino-N-(pyrrolidin-2-ylmethyl)ethanamine (CID 123367914) is 2-[4-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrolidin-2-yl]phenyl]-2-imino-N-(pyrrolidin-2-ylmethyl)ethanamine.
What is the SMILES notation for 2-[4-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrolidin-2-yl]phenyl]-2-imino-N-(pyrrolidin-2-ylmethyl)ethanamine?
The canonical SMILES for 2-[4-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrolidin-2-yl]phenyl]-2-imino-N-(pyrrolidin-2-ylmethyl)ethanamine is [H]/N=C(\CNCC1CCCN1)c1ccc(C2CCC(c3ccc(-c4cnc(C5CCCN5)[nH]4)cc3)N2c2cc(F)c(N3CCC(c4ccccc4)CC3)c(F)c2)cc1.
What is the InChIKey of 2-[4-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrolidin-2-yl]phenyl]-2-imino-N-(pyrrolidin-2-ylmethyl)ethanamine?
The InChIKey is QVPKEIVJJIOPKN-HEEGGEDNSA-N. The full InChI is InChI=1S/C47H54F2N8/c48-39-26-38(27-40(49)46(39)56-24-20-32(21-25-56)31-6-2-1-3-7-31)57-44(35-14-10-33(11-15-35)41(50)29-51-28-37-8-4-22-52-37)18-19-45(57)36-16-12-34(13-17-36)43-30-54-47(55-43)42-9-5-23-53-42/h1-3,6-7,10-17,26-27,30,32,37,42,44-45,50-53H,4-5,8-9,18-25,28-29H2,(H,54,55)/b50-41+.
What are the key properties of 2-[4-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrolidin-2-yl]phenyl]-2-imino-N-(pyrrolidin-2-ylmethyl)ethanamine?
2-[4-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrolidin-2-yl]phenyl]-2-imino-N-(pyrrolidin-2-ylmethyl)ethanamine has a molecular weight of 769.00 g/mol, XLogP of 8.96, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrolidin-2-yl]phenyl]-2-imino-N-(pyrrolidin-2-ylmethyl)ethanamine is sourced from PubChem (CID 123367914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).