3-[4-[6-[2-[3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanenitrile

C28H31FN8 — CID 137048311

IUPAC3-[4-[6-[2-[3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanenitrile
SMILES[H]/N=C(\C=Cc1ncc(-c2cccc(N3CCN(CCC#N)CC3)n2)[nH]1)N1CCCC1c1cccc(F)c1
InChIInChI=1S/C28H31FN8/c29-22-6-1-5-21(19-22)25-8-3-14-37(25)26(31)10-11-27-32-20-24(33-27)23-7-2-9-28(34-23)36-17-15-35(16-18-36)13-4-12-30/h1-2,5-7,9-11,19-20,25,31H,3-4,8,13-18H2,(H,32,33)/b11-10?,31-26+
InChIKeySFNNESDHZWEKDB-LNWDHJOFSA-N
MW498.61 g/mol
LogP4.47
Rot. Bonds7

About 3-[4-[6-[2-[3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanenitrile

3-[4-[6-[2-[3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanenitrile (PubChem CID 137048311) has the molecular formula C28H31FN8 and a molecular weight of 498.61 g/mol. Its IUPAC name is 3-[4-[6-[2-[3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[6-[2-[3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanenitrile
PubChem CID137048311
Molecular FormulaC28H31FN8
Molecular Weight498.61 g/mol
Exact Mass498.27
IUPAC Name3-[4-[6-[2-[3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanenitrile
SMILES[H]/N=C(\C=Cc1ncc(-c2cccc(N3CCN(CCC#N)CC3)n2)[nH]1)N1CCCC1c1cccc(F)c1
InChIInChI=1S/C28H31FN8/c29-22-6-1-5-21(19-22)25-8-3-14-37(25)26(31)10-11-27-32-20-24(33-27)23-7-2-9-28(34-23)36-17-15-35(16-18-36)13-4-12-30/h1-2,5-7,9-11,19-20,25,31H,3-4,8,13-18H2,(H,32,33)/b11-10?,31-26+
InChIKeySFNNESDHZWEKDB-LNWDHJOFSA-N
XLogP4.47
TPSA98.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-(6-morpholin-4-yl-2-pyridinyl)-1H-imidazol-2-yl]prop-2-en-1-imine
CID 137130101
3-[4-[4-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]but-1-ynyl]benzimidazol-1-yl]piperidine-2,6-dione
CID 169020765
N-ethyl-1-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]azetidin-3-amine;methanethiol
CID 143894746
(Z)-3-[5-[6-[(2S)-2-ethylmorpholin-4-yl]-2-pyridinyl]-1H-imidazol-2-yl]-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine
CID 143894931
(Z)-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine
CID 135998230
2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]isoindole-1,3-dione
CID 146410964
3-[5-[2-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146410974
2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-5-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]benzonitrile
CID 135998212
tert-butyl N-[2-[[1-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]azetidin-3-yl]amino]ethyl]carbamate
CID 146410339
2-[1-[6-[2-[3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidin-4-yl]ethanol
CID 137159474
5-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]benzonitrile
CID 135998225
2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]isoindole-1,3-dione
CID 146410963

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[2-[3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-[6-[2-[3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanenitrile (CID 137048311) is 3-[4-[6-[2-[3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[6-[2-[3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[6-[2-[3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanenitrile is [H]/N=C(\C=Cc1ncc(-c2cccc(N3CCN(CCC#N)CC3)n2)[nH]1)N1CCCC1c1cccc(F)c1.
What is the InChIKey of 3-[4-[6-[2-[3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanenitrile?
The InChIKey is SFNNESDHZWEKDB-LNWDHJOFSA-N. The full InChI is InChI=1S/C28H31FN8/c29-22-6-1-5-21(19-22)25-8-3-14-37(25)26(31)10-11-27-32-20-24(33-27)23-7-2-9-28(34-23)36-17-15-35(16-18-36)13-4-12-30/h1-2,5-7,9-11,19-20,25,31H,3-4,8,13-18H2,(H,32,33)/b11-10?,31-26+.
What are the key properties of 3-[4-[6-[2-[3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanenitrile?
3-[4-[6-[2-[3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanenitrile has a molecular weight of 498.61 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[2-[3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 137048311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).