[4-[2-[(Z)-3-(5-fluoro-2-pyridinyl)-3-iminoprop-1-enyl]-5-(2-nitro-3-pyridinyl)-1H-imidazol-4-yl]phenyl]methanol

C23H17FN6O3 — CID 177316297

IUPAC[4-[2-[(Z)-3-(5-fluoro-2-pyridinyl)-3-iminoprop-1-enyl]-5-(2-nitro-3-pyridinyl)-1H-imidazol-4-yl]phenyl]methanol
SMILES[H]/N=C(/C=C\c1nc(-c2ccc(CO)cc2)c(-c2cccnc2[N+](=O)[O-])[nH]1)c1ccc(F)cn1
InChIInChI=1S/C23H17FN6O3/c24-16-7-9-19(27-12-16)18(25)8-10-20-28-21(15-5-3-14(13-31)4-6-15)22(29-20)17-2-1-11-26-23(17)30(32)33/h1-12,25,31H,13H2,(H,28,29)/b10-8-,25-18-
InChIKeyVQVXADJUPFULKE-YJBFWYHZSA-N
MW444.43 g/mol
LogP4.15
Rot. Bonds7

About [4-[2-[(Z)-3-(5-fluoro-2-pyridinyl)-3-iminoprop-1-enyl]-5-(2-nitro-3-pyridinyl)-1H-imidazol-4-yl]phenyl]methanol

[4-[2-[(Z)-3-(5-fluoro-2-pyridinyl)-3-iminoprop-1-enyl]-5-(2-nitro-3-pyridinyl)-1H-imidazol-4-yl]phenyl]methanol (PubChem CID 177316297) has the molecular formula C23H17FN6O3 and a molecular weight of 444.43 g/mol. Its IUPAC name is [4-[2-[(Z)-3-(5-fluoro-2-pyridinyl)-3-iminoprop-1-enyl]-5-(2-nitro-3-pyridinyl)-1H-imidazol-4-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[2-[(Z)-3-(5-fluoro-2-pyridinyl)-3-iminoprop-1-enyl]-5-(2-nitro-3-pyridinyl)-1H-imidazol-4-yl]phenyl]methanol
PubChem CID177316297
Molecular FormulaC23H17FN6O3
Molecular Weight444.43 g/mol
Exact Mass444.13
IUPAC Name[4-[2-[(Z)-3-(5-fluoro-2-pyridinyl)-3-iminoprop-1-enyl]-5-(2-nitro-3-pyridinyl)-1H-imidazol-4-yl]phenyl]methanol
SMILES[H]/N=C(/C=C\c1nc(-c2ccc(CO)cc2)c(-c2cccnc2[N+](=O)[O-])[nH]1)c1ccc(F)cn1
InChIInChI=1S/C23H17FN6O3/c24-16-7-9-19(27-12-16)18(25)8-10-20-28-21(15-5-3-14(13-31)4-6-15)22(29-20)17-2-1-11-26-23(17)30(32)33/h1-12,25,31H,13H2,(H,28,29)/b10-8-,25-18-
InChIKeyVQVXADJUPFULKE-YJBFWYHZSA-N
XLogP4.15
TPSA141.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.43
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[(Z)-3-imino-3-phenylprop-1-enyl]-5-(2-nitro-3-pyridinyl)-1H-imidazol-4-yl]phenyl]methanol
CID 177316522
6-(5-fluoro-2-pyridinyl)-3-methyl-2-(2-nitro-3-pyridinyl)imidazo[1,2-b]pyridazine
CID 177316439
3-(4-fluorophenyl)-2-[4-(hydroxymethyl)phenyl]-1,6-naphthyridine-7-carboxamide
CID 177349653
(5-fluoro-2-pyridinyl)-[4-(hydroxymethyl)phenyl]methanone
CID 59627441
[2-(4-fluorophenyl)-3-pyridinyl]methanol
CID 22158045
(2-nitro-3-pyridinyl)methanol
CID 22416434
4-[2-(5-fluoro-2-pyridinyl)-3-pyridinyl]-2-methanimidoylaniline
CID 145141528
2-[(E)-2-(4-methoxyphenyl)ethenyl]-4,5-bis(4-nitrophenyl)-1H-imidazole
CID 102282217
4-[2-(4-fluorophenyl)-3-pyridinyl]pyrimidin-2-amine
CID 10220968
3-(4-fluorophenyl)-5-[(2-nitro-3-pyridinyl)oxymethyl]-1,2,4-oxadiazole
CID 40676082
2-[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]phenol
CID 135755905
3-(2-nitro-3-pyridinyl)prop-2-enoic acid
CID 169460459

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(Z)-3-(5-fluoro-2-pyridinyl)-3-iminoprop-1-enyl]-5-(2-nitro-3-pyridinyl)-1H-imidazol-4-yl]phenyl]methanol?
The IUPAC name of [4-[2-[(Z)-3-(5-fluoro-2-pyridinyl)-3-iminoprop-1-enyl]-5-(2-nitro-3-pyridinyl)-1H-imidazol-4-yl]phenyl]methanol (CID 177316297) is [4-[2-[(Z)-3-(5-fluoro-2-pyridinyl)-3-iminoprop-1-enyl]-5-(2-nitro-3-pyridinyl)-1H-imidazol-4-yl]phenyl]methanol.
What is the SMILES notation for [4-[2-[(Z)-3-(5-fluoro-2-pyridinyl)-3-iminoprop-1-enyl]-5-(2-nitro-3-pyridinyl)-1H-imidazol-4-yl]phenyl]methanol?
The canonical SMILES for [4-[2-[(Z)-3-(5-fluoro-2-pyridinyl)-3-iminoprop-1-enyl]-5-(2-nitro-3-pyridinyl)-1H-imidazol-4-yl]phenyl]methanol is [H]/N=C(/C=C\c1nc(-c2ccc(CO)cc2)c(-c2cccnc2[N+](=O)[O-])[nH]1)c1ccc(F)cn1.
What is the InChIKey of [4-[2-[(Z)-3-(5-fluoro-2-pyridinyl)-3-iminoprop-1-enyl]-5-(2-nitro-3-pyridinyl)-1H-imidazol-4-yl]phenyl]methanol?
The InChIKey is VQVXADJUPFULKE-YJBFWYHZSA-N. The full InChI is InChI=1S/C23H17FN6O3/c24-16-7-9-19(27-12-16)18(25)8-10-20-28-21(15-5-3-14(13-31)4-6-15)22(29-20)17-2-1-11-26-23(17)30(32)33/h1-12,25,31H,13H2,(H,28,29)/b10-8-,25-18-.
What are the key properties of [4-[2-[(Z)-3-(5-fluoro-2-pyridinyl)-3-iminoprop-1-enyl]-5-(2-nitro-3-pyridinyl)-1H-imidazol-4-yl]phenyl]methanol?
[4-[2-[(Z)-3-(5-fluoro-2-pyridinyl)-3-iminoprop-1-enyl]-5-(2-nitro-3-pyridinyl)-1H-imidazol-4-yl]phenyl]methanol has a molecular weight of 444.43 g/mol, XLogP of 4.15, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(Z)-3-(5-fluoro-2-pyridinyl)-3-iminoprop-1-enyl]-5-(2-nitro-3-pyridinyl)-1H-imidazol-4-yl]phenyl]methanol is sourced from PubChem (CID 177316297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).