(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

C25H31FN4O3 — CID 87755752

IUPAC(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
SMILESC=C/C=C(\C=C/C)c1cnc([C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2F)[nH]1.O=CO
InChIInChI=1S/C24H29FN4O.CH2O2/c1-3-8-17(9-4-2)21-16-27-24(28-21)22-12-7-13-29(22)23(30)15-19(26)14-18-10-5-6-11-20(18)25;2-1-3/h3-6,8-11,16,19,22H,1,7,12-15,26H2,2H3,(H,27,28);1H,(H,2,3)/b9-4-,17-8+;/t19-,22+;/m1./s1
InChIKeyQSKLSRLCQXLRKO-BXIWXSJSSA-N
MW454.55 g/mol
LogP4.02
Rot. Bonds8

About (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

(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 (PubChem CID 87755752) has the molecular formula C25H31FN4O3 and a molecular weight of 454.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87755752
Molecular FormulaC25H31FN4O3
Molecular Weight454.55 g/mol
Exact Mass454.24
IUPAC Name(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
SMILESC=C/C=C(\C=C/C)c1cnc([C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2F)[nH]1.O=CO
InChIInChI=1S/C24H29FN4O.CH2O2/c1-3-8-17(9-4-2)21-16-27-24(28-21)22-12-7-13-29(22)23(30)15-19(26)14-18-10-5-6-11-20(18)25;2-1-3/h3-6,8-11,16,19,22H,1,7,12-15,26H2,2H3,(H,27,28);1H,(H,2,3)/b9-4-,17-8+;/t19-,22+;/m1./s1
InChIKeyQSKLSRLCQXLRKO-BXIWXSJSSA-N
XLogP4.02
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-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
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-(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-[(2-fluoroanilino)methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
CID 70207962
(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
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
(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-[5-(3-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 119890340
1-[(2S)-2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-prop-2-enylsulfanylethanone
CID 95633410

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C/C=C(\C=C/C)c1cnc([C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2F)[nH]1.O=CO.
What is the InChIKey of (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?
The InChIKey is QSKLSRLCQXLRKO-BXIWXSJSSA-N. The full InChI is InChI=1S/C24H29FN4O.CH2O2/c1-3-8-17(9-4-2)21-16-27-24(28-21)22-12-7-13-29(22)23(30)15-19(26)14-18-10-5-6-11-20(18)25;2-1-3/h3-6,8-11,16,19,22H,1,7,12-15,26H2,2H3,(H,27,28);1H,(H,2,3)/b9-4-,17-8+;/t19-,22+;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 454.55 g/mol, XLogP of 4.02, 8 rotatable bonds, 3 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-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one;formic acid is sourced from PubChem (CID 87755752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).