1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-(6-morpholin-4-yl-2-pyridinyl)-1H-imidazol-2-yl]prop-2-en-1-imine

C25H27FN6O — CID 137130101

IUPAC1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-(6-morpholin-4-yl-2-pyridinyl)-1H-imidazol-2-yl]prop-2-en-1-imine
SMILES[H]/N=C(\C=Cc1ncc(-c2cccc(N3CCOCC3)n2)[nH]1)N1CCCC1c1cccc(F)c1
InChIInChI=1S/C25H27FN6O/c26-19-5-1-4-18(16-19)22-7-3-11-32(22)23(27)9-10-24-28-17-21(29-24)20-6-2-8-25(30-20)31-12-14-33-15-13-31/h1-2,4-6,8-10,16-17,22,27H,3,7,11-15H2,(H,28,29)/b10-9?,27-23+
InChIKeyGNVHFUNYADOQBX-JHMCGVAMSA-N
MW446.53 g/mol
LogP4.27
Rot. Bonds5

About 1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-(6-morpholin-4-yl-2-pyridinyl)-1H-imidazol-2-yl]prop-2-en-1-imine

1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-(6-morpholin-4-yl-2-pyridinyl)-1H-imidazol-2-yl]prop-2-en-1-imine (PubChem CID 137130101) has the molecular formula C25H27FN6O and a molecular weight of 446.53 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-(6-morpholin-4-yl-2-pyridinyl)-1H-imidazol-2-yl]prop-2-en-1-imine.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-(6-morpholin-4-yl-2-pyridinyl)-1H-imidazol-2-yl]prop-2-en-1-imine
PubChem CID137130101
Molecular FormulaC25H27FN6O
Molecular Weight446.53 g/mol
Exact Mass446.22
IUPAC Name1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-(6-morpholin-4-yl-2-pyridinyl)-1H-imidazol-2-yl]prop-2-en-1-imine
SMILES[H]/N=C(\C=Cc1ncc(-c2cccc(N3CCOCC3)n2)[nH]1)N1CCCC1c1cccc(F)c1
InChIInChI=1S/C25H27FN6O/c26-19-5-1-4-18(16-19)22-7-3-11-32(22)23(27)9-10-24-28-17-21(29-24)20-6-2-8-25(30-20)31-12-14-33-15-13-31/h1-2,4-6,8-10,16-17,22,27H,3,7,11-15H2,(H,28,29)/b10-9?,27-23+
InChIKeyGNVHFUNYADOQBX-JHMCGVAMSA-N
XLogP4.27
TPSA81.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(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
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
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
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)-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
ethyl 1-[6-[2-[(Z)-3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidine-4-carboxylate
CID 143894793
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-(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
5-[3-[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]-3-oxoprop-1-ynyl]-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 146410984
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
2-(2,6-dioxopiperidin-3-yl)-5-[[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]isoindole-1,3-dione
CID 146410545
3-[6-[[2-[4-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146411054

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-(6-morpholin-4-yl-2-pyridinyl)-1H-imidazol-2-yl]prop-2-en-1-imine?
The IUPAC name of 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) is 1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-(6-morpholin-4-yl-2-pyridinyl)-1H-imidazol-2-yl]prop-2-en-1-imine.
What is the SMILES notation for 1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-(6-morpholin-4-yl-2-pyridinyl)-1H-imidazol-2-yl]prop-2-en-1-imine?
The canonical SMILES for 1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-(6-morpholin-4-yl-2-pyridinyl)-1H-imidazol-2-yl]prop-2-en-1-imine is [H]/N=C(\C=Cc1ncc(-c2cccc(N3CCOCC3)n2)[nH]1)N1CCCC1c1cccc(F)c1.
What is the InChIKey of 1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-(6-morpholin-4-yl-2-pyridinyl)-1H-imidazol-2-yl]prop-2-en-1-imine?
The InChIKey is GNVHFUNYADOQBX-JHMCGVAMSA-N. The full InChI is InChI=1S/C25H27FN6O/c26-19-5-1-4-18(16-19)22-7-3-11-32(22)23(27)9-10-24-28-17-21(29-24)20-6-2-8-25(30-20)31-12-14-33-15-13-31/h1-2,4-6,8-10,16-17,22,27H,3,7,11-15H2,(H,28,29)/b10-9?,27-23+.
What are the key properties of 1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-(6-morpholin-4-yl-2-pyridinyl)-1H-imidazol-2-yl]prop-2-en-1-imine?
1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-(6-morpholin-4-yl-2-pyridinyl)-1H-imidazol-2-yl]prop-2-en-1-imine has a molecular weight of 446.53 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-(6-morpholin-4-yl-2-pyridinyl)-1H-imidazol-2-yl]prop-2-en-1-imine is sourced from PubChem (CID 137130101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).