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

C29H26FN5O2 — CID 11005545

IUPAC2-fluoro-4-[[5-[[[(3R)-1-[(R)-(3-hydroxyphenyl)-phenylmethyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN[C@@H]2CCN([C@H](c3ccccc3)c3cccc(O)c3)C2=O)cc1F
InChIInChI=1S/C29H26FN5O2/c30-26-13-20(9-10-23(26)15-31)18-34-19-32-16-24(34)17-33-27-11-12-35(29(27)37)28(21-5-2-1-3-6-21)22-7-4-8-25(36)14-22/h1-10,13-14,16,19,27-28,33,36H,11-12,17-18H2/t27-,28-/m1/s1
InChIKeyDQAXVRVSGGROFB-VSGBNLITSA-N
MW495.56 g/mol
LogP4.13
Rot. Bonds8

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

2-fluoro-4-[[5-[[[(3R)-1-[(R)-(3-hydroxyphenyl)-phenylmethyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 11005545) has the molecular formula C29H26FN5O2 and a molecular weight of 495.56 g/mol. Its IUPAC name is 2-fluoro-4-[[5-[[[(3R)-1-[(R)-(3-hydroxyphenyl)-phenylmethyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[[5-[[[(3R)-1-[(R)-(3-hydroxyphenyl)-phenylmethyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID11005545
Molecular FormulaC29H26FN5O2
Molecular Weight495.56 g/mol
Exact Mass495.21
IUPAC Name2-fluoro-4-[[5-[[[(3R)-1-[(R)-(3-hydroxyphenyl)-phenylmethyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN[C@@H]2CCN([C@H](c3ccccc3)c3cccc(O)c3)C2=O)cc1F
InChIInChI=1S/C29H26FN5O2/c30-26-13-20(9-10-23(26)15-31)18-34-19-32-16-24(34)17-33-27-11-12-35(29(27)37)28(21-5-2-1-3-6-21)22-7-4-8-25(36)14-22/h1-10,13-14,16,19,27-28,33,36H,11-12,17-18H2/t27-,28-/m1/s1
InChIKeyDQAXVRVSGGROFB-VSGBNLITSA-N
XLogP4.13
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[5-[[[(3R)-1-[(R)-(3-hydroxyphenyl)-phenylmethyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[[5-[[[(3R)-1-[(R)-(3-hydroxyphenyl)-phenylmethyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (CID 11005545) is 2-fluoro-4-[[5-[[[(3R)-1-[(R)-(3-hydroxyphenyl)-phenylmethyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[[5-[[[(3R)-1-[(R)-(3-hydroxyphenyl)-phenylmethyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[[5-[[[(3R)-1-[(R)-(3-hydroxyphenyl)-phenylmethyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cncc2CN[C@@H]2CCN([C@H](c3ccccc3)c3cccc(O)c3)C2=O)cc1F.
What is the InChIKey of 2-fluoro-4-[[5-[[[(3R)-1-[(R)-(3-hydroxyphenyl)-phenylmethyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is DQAXVRVSGGROFB-VSGBNLITSA-N. The full InChI is InChI=1S/C29H26FN5O2/c30-26-13-20(9-10-23(26)15-31)18-34-19-32-16-24(34)17-33-27-11-12-35(29(27)37)28(21-5-2-1-3-6-21)22-7-4-8-25(36)14-22/h1-10,13-14,16,19,27-28,33,36H,11-12,17-18H2/t27-,28-/m1/s1.
What are the key properties of 2-fluoro-4-[[5-[[[(3R)-1-[(R)-(3-hydroxyphenyl)-phenylmethyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
2-fluoro-4-[[5-[[[(3R)-1-[(R)-(3-hydroxyphenyl)-phenylmethyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 495.56 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[5-[[[(3R)-1-[(R)-(3-hydroxyphenyl)-phenylmethyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 11005545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).