8-[(3R)-3-[[3-[(3-fluoro-4-isocyanophenyl)methyl]imidazol-4-yl]methylamino]pyrrolidin-1-yl]naphthalen-2-ol

C26H24FN5O — CID 59905999

IUPAC8-[(3R)-3-[[3-[(3-fluoro-4-isocyanophenyl)methyl]imidazol-4-yl]methylamino]pyrrolidin-1-yl]naphthalen-2-ol
SMILES[C-]#[N+]c1ccc(Cn2cncc2CN[C@@H]2CCN(c3cccc4ccc(O)cc34)C2)cc1F
InChIInChI=1S/C26H24FN5O/c1-28-25-8-5-18(11-24(25)27)15-32-17-29-13-21(32)14-30-20-9-10-31(16-20)26-4-2-3-19-6-7-22(33)12-23(19)26/h2-8,11-13,17,20,30,33H,9-10,14-16H2/t20-/m1/s1
InChIKeyMKJPJSQACFZZPJ-HXUWFJFHSA-N
MW441.51 g/mol
LogP4.85
Rot. Bonds6

About 8-[(3R)-3-[[3-[(3-fluoro-4-isocyanophenyl)methyl]imidazol-4-yl]methylamino]pyrrolidin-1-yl]naphthalen-2-ol

8-[(3R)-3-[[3-[(3-fluoro-4-isocyanophenyl)methyl]imidazol-4-yl]methylamino]pyrrolidin-1-yl]naphthalen-2-ol (PubChem CID 59905999) has the molecular formula C26H24FN5O and a molecular weight of 441.51 g/mol. Its IUPAC name is 8-[(3R)-3-[[3-[(3-fluoro-4-isocyanophenyl)methyl]imidazol-4-yl]methylamino]pyrrolidin-1-yl]naphthalen-2-ol.

Molecular Properties

Compound Name8-[(3R)-3-[[3-[(3-fluoro-4-isocyanophenyl)methyl]imidazol-4-yl]methylamino]pyrrolidin-1-yl]naphthalen-2-ol
PubChem CID59905999
Molecular FormulaC26H24FN5O
Molecular Weight441.51 g/mol
Exact Mass441.20
IUPAC Name8-[(3R)-3-[[3-[(3-fluoro-4-isocyanophenyl)methyl]imidazol-4-yl]methylamino]pyrrolidin-1-yl]naphthalen-2-ol
SMILES[C-]#[N+]c1ccc(Cn2cncc2CN[C@@H]2CCN(c3cccc4ccc(O)cc34)C2)cc1F
InChIInChI=1S/C26H24FN5O/c1-28-25-8-5-18(11-24(25)27)15-32-17-29-13-21(32)14-30-20-9-10-31(16-20)26-4-2-3-19-6-7-22(33)12-23(19)26/h2-8,11-13,17,20,30,33H,9-10,14-16H2/t20-/m1/s1
InChIKeyMKJPJSQACFZZPJ-HXUWFJFHSA-N
XLogP4.85
TPSA57.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(3R)-3-[[3-[(3-fluoro-4-isocyanophenyl)methyl]imidazol-4-yl]methylamino]pyrrolidin-1-yl]naphthalen-2-ol?
The IUPAC name of 8-[(3R)-3-[[3-[(3-fluoro-4-isocyanophenyl)methyl]imidazol-4-yl]methylamino]pyrrolidin-1-yl]naphthalen-2-ol (CID 59905999) is 8-[(3R)-3-[[3-[(3-fluoro-4-isocyanophenyl)methyl]imidazol-4-yl]methylamino]pyrrolidin-1-yl]naphthalen-2-ol.
What is the SMILES notation for 8-[(3R)-3-[[3-[(3-fluoro-4-isocyanophenyl)methyl]imidazol-4-yl]methylamino]pyrrolidin-1-yl]naphthalen-2-ol?
The canonical SMILES for 8-[(3R)-3-[[3-[(3-fluoro-4-isocyanophenyl)methyl]imidazol-4-yl]methylamino]pyrrolidin-1-yl]naphthalen-2-ol is [C-]#[N+]c1ccc(Cn2cncc2CN[C@@H]2CCN(c3cccc4ccc(O)cc34)C2)cc1F.
What is the InChIKey of 8-[(3R)-3-[[3-[(3-fluoro-4-isocyanophenyl)methyl]imidazol-4-yl]methylamino]pyrrolidin-1-yl]naphthalen-2-ol?
The InChIKey is MKJPJSQACFZZPJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H24FN5O/c1-28-25-8-5-18(11-24(25)27)15-32-17-29-13-21(32)14-30-20-9-10-31(16-20)26-4-2-3-19-6-7-22(33)12-23(19)26/h2-8,11-13,17,20,30,33H,9-10,14-16H2/t20-/m1/s1.
What are the key properties of 8-[(3R)-3-[[3-[(3-fluoro-4-isocyanophenyl)methyl]imidazol-4-yl]methylamino]pyrrolidin-1-yl]naphthalen-2-ol?
8-[(3R)-3-[[3-[(3-fluoro-4-isocyanophenyl)methyl]imidazol-4-yl]methylamino]pyrrolidin-1-yl]naphthalen-2-ol has a molecular weight of 441.51 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3R)-3-[[3-[(3-fluoro-4-isocyanophenyl)methyl]imidazol-4-yl]methylamino]pyrrolidin-1-yl]naphthalen-2-ol is sourced from PubChem (CID 59905999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).