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

C24H30FN5O3 — CID 173152342

IUPAC3-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
SMILESC=CC=C(C=CC)n1cnc(C2CCCN2C(=O)CC(N)Cc2ccccc2F)n1.O=CO
InChIInChI=1S/C23H28FN5O.CH2O2/c1-3-8-19(9-4-2)29-16-26-23(27-29)21-12-7-13-28(21)22(30)15-18(25)14-17-10-5-6-11-20(17)24;2-1-3/h3-6,8-11,16,18,21H,1,7,12-15,25H2,2H3;1H,(H,2,3)
InChIKeyLKPWKSQSZLQMDZ-UHFFFAOYSA-N
MW455.53 g/mol
LogP3.34
Rot. Bonds8

About 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

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 (PubChem CID 173152342) has the molecular formula C24H30FN5O3 and a molecular weight of 455.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID173152342
Molecular FormulaC24H30FN5O3
Molecular Weight455.53 g/mol
Exact Mass455.23
IUPAC Name3-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
SMILESC=CC=C(C=CC)n1cnc(C2CCCN2C(=O)CC(N)Cc2ccccc2F)n1.O=CO
InChIInChI=1S/C23H28FN5O.CH2O2/c1-3-8-19(9-4-2)29-16-26-23(27-29)21-12-7-13-28(21)22(30)15-18(25)14-17-10-5-6-11-20(17)24;2-1-3/h3-6,8-11,16,18,21H,1,7,12-15,25H2,2H3;1H,(H,2,3)
InChIKeyLKPWKSQSZLQMDZ-UHFFFAOYSA-N
XLogP3.34
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-yltriazol-4-yl)pyrrolidin-1-yl]butan-1-one
CID 173152229
(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
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-(1-tert-butyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 59650679
(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
3-amino-1-[(2S)-2-[1-(cyclopropylmethyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 143151379
(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-[(2-fluoroanilino)methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
CID 70207962
(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-4-(2-fluorophenyl)-1-[(3S)-3-prop-1-en-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 143059637

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC=C(C=CC)n1cnc(C2CCCN2C(=O)CC(N)Cc2ccccc2F)n1.O=CO.
What is the InChIKey of 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?
The InChIKey is LKPWKSQSZLQMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O.CH2O2/c1-3-8-19(9-4-2)29-16-26-23(27-29)21-12-7-13-28(21)22(30)15-18(25)14-17-10-5-6-11-20(17)24;2-1-3/h3-6,8-11,16,18,21H,1,7,12-15,25H2,2H3;1H,(H,2,3).
What are the key properties of 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?
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 has a molecular weight of 455.53 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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-yl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]butan-1-one;formic acid is sourced from PubChem (CID 173152342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).