4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(5-fluoro-2-pyridinyl)-1-methylpyrrolidine-3-carboxamide

C26H26FN5O2 — CID 59454188

IUPAC4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(5-fluoro-2-pyridinyl)-1-methylpyrrolidine-3-carboxamide
SMILESCN1CC(C(=O)Nc2ccc(F)cn2)C(c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C1
InChIInChI=1S/C26H26FN5O2/c1-32-15-20(21(16-32)26(34)31-24-12-11-19(27)14-29-24)18-9-6-17(7-10-18)8-13-25(33)30-23-5-3-2-4-22(23)28/h2-14,20-21H,15-16,28H2,1H3,(H,30,33)(H,29,31,34)/b13-8+
InChIKeyMGZGJCQQKLQCMR-MDWZMJQESA-N
MW459.53 g/mol
LogP3.74
Rot. Bonds6

About 4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(5-fluoro-2-pyridinyl)-1-methylpyrrolidine-3-carboxamide

4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(5-fluoro-2-pyridinyl)-1-methylpyrrolidine-3-carboxamide (PubChem CID 59454188) has the molecular formula C26H26FN5O2 and a molecular weight of 459.53 g/mol. Its IUPAC name is 4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(5-fluoro-2-pyridinyl)-1-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(5-fluoro-2-pyridinyl)-1-methylpyrrolidine-3-carboxamide
PubChem CID59454188
Molecular FormulaC26H26FN5O2
Molecular Weight459.53 g/mol
Exact Mass459.21
IUPAC Name4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(5-fluoro-2-pyridinyl)-1-methylpyrrolidine-3-carboxamide
SMILESCN1CC(C(=O)Nc2ccc(F)cn2)C(c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C1
InChIInChI=1S/C26H26FN5O2/c1-32-15-20(21(16-32)26(34)31-24-12-11-19(27)14-29-24)18-9-6-17(7-10-18)8-13-25(33)30-23-5-3-2-4-22(23)28/h2-14,20-21H,15-16,28H2,1H3,(H,30,33)(H,29,31,34)/b13-8+
InChIKeyMGZGJCQQKLQCMR-MDWZMJQESA-N
XLogP3.74
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide
CID 75231073
4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide
CID 46897702
(3R,4S)-4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxamide
CID 71460843
4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-1-tert-butyl-N-(4-fluorophenyl)pyrrolidine-3-carboxamide
CID 46896650
4-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chloro-3-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide
CID 75231279
(E)-N-(2-aminophenyl)-3-[4-[1-methyl-4-(5-phenyl-1H-imidazol-2-yl)pyrrolidin-3-yl]phenyl]prop-2-enamide
CID 59454132
(3S,4R)-4-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]-2-fluorophenyl]-N-(4-chlorophenyl)-1-methylpyrrolidine-3-carboxamide
CID 90738359
(3S)-2-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide
CID 91256470
(3R)-2-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide
CID 91327102
4-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-bromophenyl)-1-propan-2-ylpyrrolidine-3-carboxamide
CID 75230820
4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-1-(2-hydroxy-2-methylpropyl)pyrrolidine-3-carboxamide
CID 46896747
(3S,4R)-4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-1-(2-hydroxy-2-methylpropyl)pyrrolidine-3-carboxamide
CID 59454157

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(5-fluoro-2-pyridinyl)-1-methylpyrrolidine-3-carboxamide?
The IUPAC name of 4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(5-fluoro-2-pyridinyl)-1-methylpyrrolidine-3-carboxamide (CID 59454188) is 4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(5-fluoro-2-pyridinyl)-1-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for 4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(5-fluoro-2-pyridinyl)-1-methylpyrrolidine-3-carboxamide?
The canonical SMILES for 4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(5-fluoro-2-pyridinyl)-1-methylpyrrolidine-3-carboxamide is CN1CC(C(=O)Nc2ccc(F)cn2)C(c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C1.
What is the InChIKey of 4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(5-fluoro-2-pyridinyl)-1-methylpyrrolidine-3-carboxamide?
The InChIKey is MGZGJCQQKLQCMR-MDWZMJQESA-N. The full InChI is InChI=1S/C26H26FN5O2/c1-32-15-20(21(16-32)26(34)31-24-12-11-19(27)14-29-24)18-9-6-17(7-10-18)8-13-25(33)30-23-5-3-2-4-22(23)28/h2-14,20-21H,15-16,28H2,1H3,(H,30,33)(H,29,31,34)/b13-8+.
What are the key properties of 4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(5-fluoro-2-pyridinyl)-1-methylpyrrolidine-3-carboxamide?
4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(5-fluoro-2-pyridinyl)-1-methylpyrrolidine-3-carboxamide has a molecular weight of 459.53 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(5-fluoro-2-pyridinyl)-1-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 59454188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).