3-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]-N-[1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]propanamide

C28H24FN5O3 — CID 18433556

IUPAC3-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]-N-[1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]propanamide
SMILESN#Cc1ccc(Cn2cncc2CCC(=O)NC2CCN(c3cccc4ccc(O)cc34)C2=O)cc1F
InChIInChI=1S/C28H24FN5O3/c29-24-12-18(4-5-20(24)14-30)16-33-17-31-15-21(33)7-9-27(36)32-25-10-11-34(28(25)37)26-3-1-2-19-6-8-22(35)13-23(19)26/h1-6,8,12-13,15,17,25,35H,7,9-11,16H2,(H,32,36)
InChIKeyXDVDKKMRKCKWIY-UHFFFAOYSA-N
MW497.53 g/mol
LogP3.66
Rot. Bonds7

About 3-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]-N-[1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]propanamide

3-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]-N-[1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]propanamide (PubChem CID 18433556) has the molecular formula C28H24FN5O3 and a molecular weight of 497.53 g/mol. Its IUPAC name is 3-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]-N-[1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]propanamide.

Molecular Properties

Compound Name3-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]-N-[1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]propanamide
PubChem CID18433556
Molecular FormulaC28H24FN5O3
Molecular Weight497.53 g/mol
Exact Mass497.19
IUPAC Name3-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]-N-[1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]propanamide
SMILESN#Cc1ccc(Cn2cncc2CCC(=O)NC2CCN(c3cccc4ccc(O)cc34)C2=O)cc1F
InChIInChI=1S/C28H24FN5O3/c29-24-12-18(4-5-20(24)14-30)16-33-17-31-15-21(33)7-9-27(36)32-25-10-11-34(28(25)37)26-3-1-2-19-6-8-22(35)13-23(19)26/h1-6,8,12-13,15,17,25,35H,7,9-11,16H2,(H,32,36)
InChIKeyXDVDKKMRKCKWIY-UHFFFAOYSA-N
XLogP3.66
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]-N-[1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]propanamide?
The IUPAC name of 3-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]-N-[1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]propanamide (CID 18433556) is 3-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]-N-[1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]propanamide.
What is the SMILES notation for 3-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]-N-[1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]propanamide?
The canonical SMILES for 3-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]-N-[1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]propanamide is N#Cc1ccc(Cn2cncc2CCC(=O)NC2CCN(c3cccc4ccc(O)cc34)C2=O)cc1F.
What is the InChIKey of 3-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]-N-[1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]propanamide?
The InChIKey is XDVDKKMRKCKWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O3/c29-24-12-18(4-5-20(24)14-30)16-33-17-31-15-21(33)7-9-27(36)32-25-10-11-34(28(25)37)26-3-1-2-19-6-8-22(35)13-23(19)26/h1-6,8,12-13,15,17,25,35H,7,9-11,16H2,(H,32,36).
What are the key properties of 3-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]-N-[1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]propanamide?
3-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]-N-[1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]propanamide has a molecular weight of 497.53 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]-N-[1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]propanamide is sourced from PubChem (CID 18433556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).