3-[[2-(2-fluorophenyl)phenyl]methyl]-N-prop-2-enyl-1-(pyrazine-2-carbonyl)pyrrolidine-3-carboxamide

C26H25FN4O2 — CID 110232781

IUPAC3-[[2-(2-fluorophenyl)phenyl]methyl]-N-prop-2-enyl-1-(pyrazine-2-carbonyl)pyrrolidine-3-carboxamide
SMILESC=CCNC(=O)C1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)c2cnccn2)C1
InChIInChI=1S/C26H25FN4O2/c1-2-12-30-25(33)26(11-15-31(18-26)24(32)23-17-28-13-14-29-23)16-19-7-3-4-8-20(19)21-9-5-6-10-22(21)27/h2-10,13-14,17H,1,11-12,15-16,18H2,(H,30,33)
InChIKeyFAIUJOBCMLVPGY-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.66
Rot. Bonds7

About 3-[[2-(2-fluorophenyl)phenyl]methyl]-N-prop-2-enyl-1-(pyrazine-2-carbonyl)pyrrolidine-3-carboxamide

3-[[2-(2-fluorophenyl)phenyl]methyl]-N-prop-2-enyl-1-(pyrazine-2-carbonyl)pyrrolidine-3-carboxamide (PubChem CID 110232781) has the molecular formula C26H25FN4O2 and a molecular weight of 444.51 g/mol. Its IUPAC name is 3-[[2-(2-fluorophenyl)phenyl]methyl]-N-prop-2-enyl-1-(pyrazine-2-carbonyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name3-[[2-(2-fluorophenyl)phenyl]methyl]-N-prop-2-enyl-1-(pyrazine-2-carbonyl)pyrrolidine-3-carboxamide
PubChem CID110232781
Molecular FormulaC26H25FN4O2
Molecular Weight444.51 g/mol
Exact Mass444.20
IUPAC Name3-[[2-(2-fluorophenyl)phenyl]methyl]-N-prop-2-enyl-1-(pyrazine-2-carbonyl)pyrrolidine-3-carboxamide
SMILESC=CCNC(=O)C1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)c2cnccn2)C1
InChIInChI=1S/C26H25FN4O2/c1-2-12-30-25(33)26(11-15-31(18-26)24(32)23-17-28-13-14-29-23)16-19-7-3-4-8-20(19)21-9-5-6-10-22(21)27/h2-10,13-14,17H,1,11-12,15-16,18H2,(H,30,33)
InChIKeyFAIUJOBCMLVPGY-UHFFFAOYSA-N
XLogP3.66
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-prop-2-enyl-1-(pyrazine-2-carbonyl)-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92548623
1-(2,2-dimethylpropanoyl)-3-[[2-(2-fluorophenyl)phenyl]methyl]-N-prop-2-enylpyrrolidine-3-carboxamide
CID 110232783
3-[[2-(2-fluorophenyl)phenyl]methyl]-N-methyl-1-(pyridine-2-carbonyl)pyrrolidine-3-carboxamide
CID 110230989
3-[(2-phenylphenyl)methyl]-N-prop-2-enyl-1-(pyridine-2-carbonyl)piperidine-3-carboxamide
CID 110232033
(3S)-1-benzoyl-N-prop-2-enyl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92548584
(3R)-1-acetyl-N-ethyl-3-[[2-(2-fluorophenyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 92592194
N-methyl-4-[(2-phenylphenyl)methyl]-1-(pyrazine-2-carbonyl)piperidine-4-carboxamide
CID 129360850
(3R)-1-(cyclopropanecarbonyl)-N-prop-2-enyl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92548537
(3R)-3-[[2-(2-fluorophenyl)phenyl]methyl]-1-(1-methylpyrazole-3-carbonyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 92579949
1-(cyclopentanecarbonyl)-N-ethyl-3-[[2-(2-fluorophenyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 110231007
(3S)-N-ethyl-3-[(3-phenylphenyl)methyl]-1-(pyrazine-2-carbonyl)pyrrolidine-3-carboxamide
CID 92592501
(3R)-1-propanoyl-N-prop-2-enyl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 95850919

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-fluorophenyl)phenyl]methyl]-N-prop-2-enyl-1-(pyrazine-2-carbonyl)pyrrolidine-3-carboxamide?
The IUPAC name of 3-[[2-(2-fluorophenyl)phenyl]methyl]-N-prop-2-enyl-1-(pyrazine-2-carbonyl)pyrrolidine-3-carboxamide (CID 110232781) is 3-[[2-(2-fluorophenyl)phenyl]methyl]-N-prop-2-enyl-1-(pyrazine-2-carbonyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 3-[[2-(2-fluorophenyl)phenyl]methyl]-N-prop-2-enyl-1-(pyrazine-2-carbonyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 3-[[2-(2-fluorophenyl)phenyl]methyl]-N-prop-2-enyl-1-(pyrazine-2-carbonyl)pyrrolidine-3-carboxamide is C=CCNC(=O)C1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)c2cnccn2)C1.
What is the InChIKey of 3-[[2-(2-fluorophenyl)phenyl]methyl]-N-prop-2-enyl-1-(pyrazine-2-carbonyl)pyrrolidine-3-carboxamide?
The InChIKey is FAIUJOBCMLVPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O2/c1-2-12-30-25(33)26(11-15-31(18-26)24(32)23-17-28-13-14-29-23)16-19-7-3-4-8-20(19)21-9-5-6-10-22(21)27/h2-10,13-14,17H,1,11-12,15-16,18H2,(H,30,33).
What are the key properties of 3-[[2-(2-fluorophenyl)phenyl]methyl]-N-prop-2-enyl-1-(pyrazine-2-carbonyl)pyrrolidine-3-carboxamide?
3-[[2-(2-fluorophenyl)phenyl]methyl]-N-prop-2-enyl-1-(pyrazine-2-carbonyl)pyrrolidine-3-carboxamide has a molecular weight of 444.51 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-fluorophenyl)phenyl]methyl]-N-prop-2-enyl-1-(pyrazine-2-carbonyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 110232781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).