2-fluoro-4-[[5-[[[(3S)-1-[2-(3-hydroxyphenyl)phenyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile

C28H24FN5O2 — CID 10874519

IUPAC2-fluoro-4-[[5-[[[(3S)-1-[2-(3-hydroxyphenyl)phenyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN[C@H]2CCN(c3ccccc3-c3cccc(O)c3)C2=O)cc1F
InChIInChI=1S/C28H24FN5O2/c29-25-12-19(8-9-21(25)14-30)17-33-18-31-15-22(33)16-32-26-10-11-34(28(26)36)27-7-2-1-6-24(27)20-4-3-5-23(35)13-20/h1-9,12-13,15,18,26,32,35H,10-11,16-17H2/t26-/m0/s1
InChIKeyHYPACHRBLJOHNS-SANMLTNESA-N
MW481.53 g/mol
LogP4.21
Rot. Bonds7

About 2-fluoro-4-[[5-[[[(3S)-1-[2-(3-hydroxyphenyl)phenyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile

2-fluoro-4-[[5-[[[(3S)-1-[2-(3-hydroxyphenyl)phenyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 10874519) has the molecular formula C28H24FN5O2 and a molecular weight of 481.53 g/mol. Its IUPAC name is 2-fluoro-4-[[5-[[[(3S)-1-[2-(3-hydroxyphenyl)phenyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[[5-[[[(3S)-1-[2-(3-hydroxyphenyl)phenyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID10874519
Molecular FormulaC28H24FN5O2
Molecular Weight481.53 g/mol
Exact Mass481.19
IUPAC Name2-fluoro-4-[[5-[[[(3S)-1-[2-(3-hydroxyphenyl)phenyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN[C@H]2CCN(c3ccccc3-c3cccc(O)c3)C2=O)cc1F
InChIInChI=1S/C28H24FN5O2/c29-25-12-19(8-9-21(25)14-30)17-33-18-31-15-22(33)16-32-26-10-11-34(28(26)36)27-7-2-1-6-24(27)20-4-3-5-23(35)13-20/h1-9,12-13,15,18,26,32,35H,10-11,16-17H2/t26-/m0/s1
InChIKeyHYPACHRBLJOHNS-SANMLTNESA-N
XLogP4.21
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(20S)-19,20,21,22-Tetrahydro-19-oxo-5H-18,20-ethano-12,14-etheno-6,10-metheno-18H-benz(D)imidazo(4,3-K)(1,6,9,12)oxatriaza-cyclooctadecosine-9-carbonitrile
CID 23646577
(5S)-30-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.6.2.12,5.114,18.08,12.023,27]triaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaene-17-carbonitrile
CID 9932679
(6R)-27-oxo-2-phenyl-20-oxa-3,7,11,13-tetraazapentacyclo[19.3.1.1^{3,6}.1^{15,19}.0^{9,13}]heptacosa-1(24),9,11,15(26),16,18,21(25),22-octaene-18-carbonitrile
CID 23646575
(11R)-32-oxo-25-oxa-8,12,16,18-tetrazahexacyclo[24.3.1.18,11.120,24.02,7.014,18]dotriaconta-1(30),2,4,6,14,16,20(31),21,23,26,28-undecaene-23-carbonitrile
CID 23646576
32-Oxo-25-oxa-8,12,16,18-tetrazahexacyclo[24.3.1.18,11.120,24.02,7.014,18]dotriaconta-1(30),2,4,6,14,16,20(31),21,23,26,28-undecaene-23-carbonitrile
CID 44317414
Aza-cyclooctadecosine-9-carbonitrile
CID 1266
27-Oxo-2-phenyl-20-oxa-3,7,11,13-tetrazapentacyclo[19.3.1.13,6.115,19.09,13]heptacosa-1(25),9,11,15(26),16,18,21,23-octaene-18-carbonitrile
CID 18433542
4-[[5-[[[(3S)-1-[(3-chlorophenyl)-(3-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile
CID 9893208
(R)-2-Fluoro-4-(5-{[1-(3-hydroxybenzyl)-2-oxopyrrolidin-3-ylamino]methyl}imidazol-1-ylmethyl)benzonitrile
CID 10884289
2-fluoro-4-[[5-[[[(3S)-1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 10917450
4-[[5-[[[(3R)-1-[(3-chloro-5-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile
CID 10972477
4-[[5-[[[(3R)-1-[(S)-(3-chlorophenyl)-(3-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile
CID 10973448

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[5-[[[(3S)-1-[2-(3-hydroxyphenyl)phenyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[[5-[[[(3S)-1-[2-(3-hydroxyphenyl)phenyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (CID 10874519) is 2-fluoro-4-[[5-[[[(3S)-1-[2-(3-hydroxyphenyl)phenyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[[5-[[[(3S)-1-[2-(3-hydroxyphenyl)phenyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[[5-[[[(3S)-1-[2-(3-hydroxyphenyl)phenyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(c3ccccc3-c3cccc(O)c3)C2=O)cc1F.
What is the InChIKey of 2-fluoro-4-[[5-[[[(3S)-1-[2-(3-hydroxyphenyl)phenyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is HYPACHRBLJOHNS-SANMLTNESA-N. The full InChI is InChI=1S/C28H24FN5O2/c29-25-12-19(8-9-21(25)14-30)17-33-18-31-15-22(33)16-32-26-10-11-34(28(26)36)27-7-2-1-6-24(27)20-4-3-5-23(35)13-20/h1-9,12-13,15,18,26,32,35H,10-11,16-17H2/t26-/m0/s1.
What are the key properties of 2-fluoro-4-[[5-[[[(3S)-1-[2-(3-hydroxyphenyl)phenyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
2-fluoro-4-[[5-[[[(3S)-1-[2-(3-hydroxyphenyl)phenyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 481.53 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[5-[[[(3S)-1-[2-(3-hydroxyphenyl)phenyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 10874519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).