(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

C23H28FN5O — CID 173152280

IUPAC(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
SMILESCC=CC=CC=Cc1n[nH]c([C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2F)n1
InChIInChI=1S/C23H28FN5O/c1-2-3-4-5-6-13-21-26-23(28-27-21)20-12-9-14-29(20)22(30)16-18(25)15-17-10-7-8-11-19(17)24/h2-8,10-11,13,18,20H,9,12,14-16,25H2,1H3,(H,26,27,28)/t18-,20+/m1/s1
InChIKeyTVMQSIRBZVBRNM-QUCCMNQESA-N
MW409.51 g/mol
LogP3.71
Rot. Bonds8

About (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

(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 (PubChem CID 173152280) has the molecular formula C23H28FN5O and a molecular weight of 409.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID173152280
Molecular FormulaC23H28FN5O
Molecular Weight409.51 g/mol
Exact Mass409.23
IUPAC Name(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
SMILESCC=CC=CC=Cc1n[nH]c([C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2F)n1
InChIInChI=1S/C23H28FN5O/c1-2-3-4-5-6-13-21-26-23(28-27-21)20-12-9-14-29(20)22(30)16-18(25)15-17-10-7-8-11-19(17)24/h2-8,10-11,13,18,20H,9,12,14-16,25H2,1H3,(H,26,27,28)/t18-,20+/m1/s1
InChIKeyTVMQSIRBZVBRNM-QUCCMNQESA-N
XLogP3.71
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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-1-[(2S)-2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
CID 59650676
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
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-1-[(2S)-2-[(2-fluoroanilino)methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
CID 70207962
(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
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
(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
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
2-[(2R)-1-[2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 135963772
(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 10178068

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC=CC=CC=Cc1n[nH]c([C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2F)n1.
What is the InChIKey of (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?
The InChIKey is TVMQSIRBZVBRNM-QUCCMNQESA-N. The full InChI is InChI=1S/C23H28FN5O/c1-2-3-4-5-6-13-21-26-23(28-27-21)20-12-9-14-29(20)22(30)16-18(25)15-17-10-7-8-11-19(17)24/h2-8,10-11,13,18,20H,9,12,14-16,25H2,1H3,(H,26,27,28)/t18-,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 409.51 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 173152280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).