3-fluoro-5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile

C18H24FN3O3 — CID 72843291

IUPAC3-fluoro-5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile
SMILESCOCCN(C)C[C@@H]1CN(C(=O)c2cc(F)cc(C#N)c2)C[C@@H]1CO
InChIInChI=1S/C18H24FN3O3/c1-21(3-4-25-2)9-15-10-22(11-16(15)12-23)18(24)14-5-13(8-20)6-17(19)7-14/h5-7,15-16,23H,3-4,9-12H2,1-2H3/t15-,16-/m1/s1
InChIKeyUUIJWHIADBLUKN-HZPDHXFCSA-N
MW349.41 g/mol
LogP0.96
Rot. Bonds7

About 3-fluoro-5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile

3-fluoro-5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile (PubChem CID 72843291) has the molecular formula C18H24FN3O3 and a molecular weight of 349.41 g/mol. Its IUPAC name is 3-fluoro-5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile
PubChem CID72843291
Molecular FormulaC18H24FN3O3
Molecular Weight349.41 g/mol
Exact Mass349.18
IUPAC Name3-fluoro-5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile
SMILESCOCCN(C)C[C@@H]1CN(C(=O)c2cc(F)cc(C#N)c2)C[C@@H]1CO
InChIInChI=1S/C18H24FN3O3/c1-21(3-4-25-2)9-15-10-22(11-16(15)12-23)18(24)14-5-13(8-20)6-17(19)7-14/h5-7,15-16,23H,3-4,9-12H2,1-2H3/t15-,16-/m1/s1
InChIKeyUUIJWHIADBLUKN-HZPDHXFCSA-N
XLogP0.96
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-fluoro-5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile with MolForge

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Related Compounds

[(3R*,4R*)-1-(2,6-dimethylbenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
CID 70704807
[(3R*,4R*)-1-(4-fluoro-2-methylbenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 70704866
[(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(4-methylbenzoyl)pyrrolidin-3-yl]methanol
CID 70722326
2-{[(3R*,4R*)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}benzonitrile
CID 70723821
[(3R*,4R*)-1-(3-fluorobenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 70724787
2-{[(3R*,4R*)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}benzonitrile
CID 70745437
[(3R*,4R*)-1-(2-ethylbenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
CID 70748966
[(3R*,4R*)-1-(5-fluoro-2-methylbenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
CID 70762234
{(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-yl}methanol
CID 70780992
2-{[(3R*,4R*)-3-(hydroxymethyl)-4-(4-morpholinylmethyl)-1-pyrrolidinyl]carbonyl}benzonitrile
CID 72859119
3-[((3R*,4R*)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-pyrrolidinyl)carbonyl]benzonitrile
CID 72860353
3-{[(3R*,5R*)-3-(hydroxymethyl)-5-(1-pyrrolidinylmethyl)-1-piperidinyl]carbonyl}benzonitrile
CID 72886755

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile?
The IUPAC name of 3-fluoro-5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile (CID 72843291) is 3-fluoro-5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile is COCCN(C)C[C@@H]1CN(C(=O)c2cc(F)cc(C#N)c2)C[C@@H]1CO.
What is the InChIKey of 3-fluoro-5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile?
The InChIKey is UUIJWHIADBLUKN-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H24FN3O3/c1-21(3-4-25-2)9-15-10-22(11-16(15)12-23)18(24)14-5-13(8-20)6-17(19)7-14/h5-7,15-16,23H,3-4,9-12H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of 3-fluoro-5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile?
3-fluoro-5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile has a molecular weight of 349.41 g/mol, XLogP of 0.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 72843291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).