(Z)-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-(3-methylsulfonylphenyl)-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine

C28H26FN5O2S — CID 136950079

IUPAC(Z)-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-(3-methylsulfonylphenyl)-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine
SMILES[H]/N=C(/C=C\c1ncc(-c2cccc(-c3cccc(S(C)(=O)=O)c3)n2)[nH]1)N1CCC[C@@H]1c1cccc(F)c1
InChIInChI=1S/C28H26FN5O2S/c1-37(35,36)22-9-3-6-19(17-22)23-10-4-11-24(32-23)25-18-31-28(33-25)14-13-27(30)34-15-5-12-26(34)20-7-2-8-21(29)16-20/h2-4,6-11,13-14,16-18,26,30H,5,12,15H2,1H3,(H,31,33)/b14-13-,30-27-/t26-/m1/s1
InChIKeyMIEXVYZTQAJULW-VDXQGJEUSA-N
MW515.61 g/mol
LogP5.51
Rot. Bonds6

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

(Z)-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-(3-methylsulfonylphenyl)-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine (PubChem CID 136950079) has the molecular formula C28H26FN5O2S and a molecular weight of 515.61 g/mol. Its IUPAC name is (Z)-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-(3-methylsulfonylphenyl)-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine.

Molecular Properties

Compound Name(Z)-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-(3-methylsulfonylphenyl)-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine
PubChem CID136950079
Molecular FormulaC28H26FN5O2S
Molecular Weight515.61 g/mol
Exact Mass515.18
IUPAC Name(Z)-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-(3-methylsulfonylphenyl)-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine
SMILES[H]/N=C(/C=C\c1ncc(-c2cccc(-c3cccc(S(C)(=O)=O)c3)n2)[nH]1)N1CCC[C@@H]1c1cccc(F)c1
InChIInChI=1S/C28H26FN5O2S/c1-37(35,36)22-9-3-6-19(17-22)23-10-4-11-24(32-23)25-18-31-28(33-25)14-13-27(30)34-15-5-12-26(34)20-7-2-8-21(29)16-20/h2-4,6-11,13-14,16-18,26,30H,5,12,15H2,1H3,(H,31,33)/b14-13-,30-27-/t26-/m1/s1
InChIKeyMIEXVYZTQAJULW-VDXQGJEUSA-N
XLogP5.51
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 55.51
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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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-(3-methylsulfonylphenyl)-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine?
The IUPAC name of (Z)-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-(3-methylsulfonylphenyl)-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine (CID 136950079) is (Z)-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-(3-methylsulfonylphenyl)-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine.
What is the SMILES notation for (Z)-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-(3-methylsulfonylphenyl)-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine?
The canonical SMILES for (Z)-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-(3-methylsulfonylphenyl)-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine is [H]/N=C(/C=C\c1ncc(-c2cccc(-c3cccc(S(C)(=O)=O)c3)n2)[nH]1)N1CCC[C@@H]1c1cccc(F)c1.
What is the InChIKey of (Z)-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-(3-methylsulfonylphenyl)-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine?
The InChIKey is MIEXVYZTQAJULW-VDXQGJEUSA-N. The full InChI is InChI=1S/C28H26FN5O2S/c1-37(35,36)22-9-3-6-19(17-22)23-10-4-11-24(32-23)25-18-31-28(33-25)14-13-27(30)34-15-5-12-26(34)20-7-2-8-21(29)16-20/h2-4,6-11,13-14,16-18,26,30H,5,12,15H2,1H3,(H,31,33)/b14-13-,30-27-/t26-/m1/s1.
What are the key properties of (Z)-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-(3-methylsulfonylphenyl)-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine?
(Z)-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-(3-methylsulfonylphenyl)-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine has a molecular weight of 515.61 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-(3-methylsulfonylphenyl)-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine is sourced from PubChem (CID 136950079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).