3-amino-4-(2-fluorophenyl)-1-[2-(1-hepta-1,3,5-trien-4-yltriazol-4-yl)pyrrolidin-1-yl]butan-1-one

C23H28FN5O — CID 173152229

IUPAC3-amino-4-(2-fluorophenyl)-1-[2-(1-hepta-1,3,5-trien-4-yltriazol-4-yl)pyrrolidin-1-yl]butan-1-one
SMILESC=CC=C(C=CC)n1cc(C2CCCN2C(=O)CC(N)Cc2ccccc2F)nn1
InChIInChI=1S/C23H28FN5O/c1-3-8-19(9-4-2)29-16-21(26-27-29)22-12-7-13-28(22)23(30)15-18(25)14-17-10-5-6-11-20(17)24/h3-6,8-11,16,18,22H,1,7,12-15,25H2,2H3
InChIKeyXUWPDJTUBWDXFO-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.64
Rot. Bonds8

About 3-amino-4-(2-fluorophenyl)-1-[2-(1-hepta-1,3,5-trien-4-yltriazol-4-yl)pyrrolidin-1-yl]butan-1-one

3-amino-4-(2-fluorophenyl)-1-[2-(1-hepta-1,3,5-trien-4-yltriazol-4-yl)pyrrolidin-1-yl]butan-1-one (PubChem CID 173152229) has the molecular formula C23H28FN5O and a molecular weight of 409.51 g/mol. Its IUPAC name is 3-amino-4-(2-fluorophenyl)-1-[2-(1-hepta-1,3,5-trien-4-yltriazol-4-yl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-amino-4-(2-fluorophenyl)-1-[2-(1-hepta-1,3,5-trien-4-yltriazol-4-yl)pyrrolidin-1-yl]butan-1-one
PubChem CID173152229
Molecular FormulaC23H28FN5O
Molecular Weight409.51 g/mol
Exact Mass409.23
IUPAC Name3-amino-4-(2-fluorophenyl)-1-[2-(1-hepta-1,3,5-trien-4-yltriazol-4-yl)pyrrolidin-1-yl]butan-1-one
SMILESC=CC=C(C=CC)n1cc(C2CCCN2C(=O)CC(N)Cc2ccccc2F)nn1
InChIInChI=1S/C23H28FN5O/c1-3-8-19(9-4-2)29-16-21(26-27-29)22-12-7-13-28(22)23(30)15-18(25)14-17-10-5-6-11-20(17)24/h3-6,8-11,16,18,22H,1,7,12-15,25H2,2H3
InChIKeyXUWPDJTUBWDXFO-UHFFFAOYSA-N
XLogP3.64
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(2-fluorophenyl)-1-[2-(1-hepta-1,3,5-trien-4-yl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]butan-1-one;formic acid
CID 173152342
3-amino-4-(2-fluorophenyl)-1-[2-(4-hepta-1,3,5-trien-4-yl-1,3-oxazol-2-yl)pyrrolidin-1-yl]butan-1-one
CID 173152505
(3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one;formic acid
CID 87755752
(3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-(3-hepta-1,3,5-trienyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]butan-1-one
CID 173152280
(3R)-3-amino-1-[(2S)-2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
CID 59650676
(3R)-3-amino-4-(2-fluorophenyl)-1-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one
CID 143151309
(3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one
CID 11689751
(3R)-3-amino-1-[(2S)-2-(5-cyclohexa-2,4-dien-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
CID 70329881
(3R)-3-amino-1-[(2S)-2-[(2-fluoroanilino)methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
CID 70207962
3-amino-4-(2-fluorophenyl)-1-[(3S)-3-prop-1-en-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 143059637
3-amino-1-[2-[3-[(E)-3-fluorobut-2-enyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-5-(2-fluorophenyl)pentan-1-one;(3Z)-penta-1,3-diene
CID 143151273
ethyl 5-[1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate
CID 166269514

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-fluorophenyl)-1-[2-(1-hepta-1,3,5-trien-4-yltriazol-4-yl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 3-amino-4-(2-fluorophenyl)-1-[2-(1-hepta-1,3,5-trien-4-yltriazol-4-yl)pyrrolidin-1-yl]butan-1-one (CID 173152229) is 3-amino-4-(2-fluorophenyl)-1-[2-(1-hepta-1,3,5-trien-4-yltriazol-4-yl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 3-amino-4-(2-fluorophenyl)-1-[2-(1-hepta-1,3,5-trien-4-yltriazol-4-yl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 3-amino-4-(2-fluorophenyl)-1-[2-(1-hepta-1,3,5-trien-4-yltriazol-4-yl)pyrrolidin-1-yl]butan-1-one is C=CC=C(C=CC)n1cc(C2CCCN2C(=O)CC(N)Cc2ccccc2F)nn1.
What is the InChIKey of 3-amino-4-(2-fluorophenyl)-1-[2-(1-hepta-1,3,5-trien-4-yltriazol-4-yl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is XUWPDJTUBWDXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O/c1-3-8-19(9-4-2)29-16-21(26-27-29)22-12-7-13-28(22)23(30)15-18(25)14-17-10-5-6-11-20(17)24/h3-6,8-11,16,18,22H,1,7,12-15,25H2,2H3.
What are the key properties of 3-amino-4-(2-fluorophenyl)-1-[2-(1-hepta-1,3,5-trien-4-yltriazol-4-yl)pyrrolidin-1-yl]butan-1-one?
3-amino-4-(2-fluorophenyl)-1-[2-(1-hepta-1,3,5-trien-4-yltriazol-4-yl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 409.51 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-fluorophenyl)-1-[2-(1-hepta-1,3,5-trien-4-yltriazol-4-yl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 173152229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).