4-[[5-[[[(3R)-1-[(3-chloro-5-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile

C23H21ClFN5O2 — CID 10972477

IUPAC4-[[5-[[[(3R)-1-[(3-chloro-5-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN[C@@H]2CCN(Cc3cc(O)cc(Cl)c3)C2=O)cc1F
InChIInChI=1S/C23H21ClFN5O2/c24-18-5-16(6-20(31)8-18)13-29-4-3-22(23(29)32)28-11-19-10-27-14-30(19)12-15-1-2-17(9-26)21(25)7-15/h1-2,5-8,10,14,22,28,31H,3-4,11-13H2/t22-/m1/s1
InChIKeyFANAGANUFIXFEK-JOCHJYFZSA-N
MW453.91 g/mol
LogP3.19
Rot. Bonds7

About 4-[[5-[[[(3R)-1-[(3-chloro-5-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile

4-[[5-[[[(3R)-1-[(3-chloro-5-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile (PubChem CID 10972477) has the molecular formula C23H21ClFN5O2 and a molecular weight of 453.91 g/mol. Its IUPAC name is 4-[[5-[[[(3R)-1-[(3-chloro-5-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[5-[[[(3R)-1-[(3-chloro-5-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile
PubChem CID10972477
Molecular FormulaC23H21ClFN5O2
Molecular Weight453.91 g/mol
Exact Mass453.14
IUPAC Name4-[[5-[[[(3R)-1-[(3-chloro-5-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN[C@@H]2CCN(Cc3cc(O)cc(Cl)c3)C2=O)cc1F
InChIInChI=1S/C23H21ClFN5O2/c24-18-5-16(6-20(31)8-18)13-29-4-3-22(23(29)32)28-11-19-10-27-14-30(19)12-15-1-2-17(9-26)21(25)7-15/h1-2,5-8,10,14,22,28,31H,3-4,11-13H2/t22-/m1/s1
InChIKeyFANAGANUFIXFEK-JOCHJYFZSA-N
XLogP3.19
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.91
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[[(3R)-1-[(3-chloro-5-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[[5-[[[(3R)-1-[(3-chloro-5-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile (CID 10972477) is 4-[[5-[[[(3R)-1-[(3-chloro-5-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[[5-[[[(3R)-1-[(3-chloro-5-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[[5-[[[(3R)-1-[(3-chloro-5-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile is N#Cc1ccc(Cn2cncc2CN[C@@H]2CCN(Cc3cc(O)cc(Cl)c3)C2=O)cc1F.
What is the InChIKey of 4-[[5-[[[(3R)-1-[(3-chloro-5-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile?
The InChIKey is FANAGANUFIXFEK-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H21ClFN5O2/c24-18-5-16(6-20(31)8-18)13-29-4-3-22(23(29)32)28-11-19-10-27-14-30(19)12-15-1-2-17(9-26)21(25)7-15/h1-2,5-8,10,14,22,28,31H,3-4,11-13H2/t22-/m1/s1.
What are the key properties of 4-[[5-[[[(3R)-1-[(3-chloro-5-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile?
4-[[5-[[[(3R)-1-[(3-chloro-5-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile has a molecular weight of 453.91 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[[(3R)-1-[(3-chloro-5-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 10972477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).