acetylene;N-[[5-[2-fluoro-4-[2-[(2S)-pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine

C30H33FN6 — CID 143849379

IUPACacetylene;N-[[5-[2-fluoro-4-[2-[(2S)-pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine
SMILESC#C.CCCNCc1ncc(-c2ccc(-c3ccc4c(c3)CCc3[nH]c([C@@H]5CCCN5)nc3-4)cc2F)[nH]1
InChIInChI=1S/C28H31FN6.C2H2/c1-2-11-30-16-26-32-15-25(33-26)21-9-6-18(14-22(21)29)17-5-8-20-19(13-17)7-10-23-27(20)35-28(34-23)24-4-3-12-31-24;1-2/h5-6,8-9,13-15,24,30-31H,2-4,7,10-12,16H2,1H3,(H,32,33)(H,34,35);1-2H/t24-;/m0./s1
InChIKeyQWAMRVWRHHEJFU-JIDHJSLPSA-N
MW496.63 g/mol
LogP5.55
Rot. Bonds7

About acetylene;N-[[5-[2-fluoro-4-[2-[(2S)-pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine

acetylene;N-[[5-[2-fluoro-4-[2-[(2S)-pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine (PubChem CID 143849379) has the molecular formula C30H33FN6 and a molecular weight of 496.63 g/mol. Its IUPAC name is acetylene;N-[[5-[2-fluoro-4-[2-[(2S)-pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound Nameacetylene;N-[[5-[2-fluoro-4-[2-[(2S)-pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine
PubChem CID143849379
Molecular FormulaC30H33FN6
Molecular Weight496.63 g/mol
Exact Mass496.28
IUPAC Nameacetylene;N-[[5-[2-fluoro-4-[2-[(2S)-pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine
SMILESC#C.CCCNCc1ncc(-c2ccc(-c3ccc4c(c3)CCc3[nH]c([C@@H]5CCCN5)nc3-4)cc2F)[nH]1
InChIInChI=1S/C28H31FN6.C2H2/c1-2-11-30-16-26-32-15-25(33-26)21-9-6-18(14-22(21)29)17-5-8-20-19(13-17)7-10-23-27(20)35-28(34-23)24-4-3-12-31-24;1-2/h5-6,8-9,13-15,24,30-31H,2-4,7,10-12,16H2,1H3,(H,32,33)(H,34,35);1-2H/t24-;/m0./s1
InChIKeyQWAMRVWRHHEJFU-JIDHJSLPSA-N
XLogP5.55
TPSA81.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.63
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;N-[[5-[2-fluoro-4-[2-[(2S)-pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine?
The IUPAC name of acetylene;N-[[5-[2-fluoro-4-[2-[(2S)-pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine (CID 143849379) is acetylene;N-[[5-[2-fluoro-4-[2-[(2S)-pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for acetylene;N-[[5-[2-fluoro-4-[2-[(2S)-pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for acetylene;N-[[5-[2-fluoro-4-[2-[(2S)-pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine is C#C.CCCNCc1ncc(-c2ccc(-c3ccc4c(c3)CCc3[nH]c([C@@H]5CCCN5)nc3-4)cc2F)[nH]1.
What is the InChIKey of acetylene;N-[[5-[2-fluoro-4-[2-[(2S)-pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine?
The InChIKey is QWAMRVWRHHEJFU-JIDHJSLPSA-N. The full InChI is InChI=1S/C28H31FN6.C2H2/c1-2-11-30-16-26-32-15-25(33-26)21-9-6-18(14-22(21)29)17-5-8-20-19(13-17)7-10-23-27(20)35-28(34-23)24-4-3-12-31-24;1-2/h5-6,8-9,13-15,24,30-31H,2-4,7,10-12,16H2,1H3,(H,32,33)(H,34,35);1-2H/t24-;/m0./s1.
What are the key properties of acetylene;N-[[5-[2-fluoro-4-[2-[(2S)-pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine?
acetylene;N-[[5-[2-fluoro-4-[2-[(2S)-pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine has a molecular weight of 496.63 g/mol, XLogP of 5.55, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;N-[[5-[2-fluoro-4-[2-[(2S)-pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 143849379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).