(3S)-2-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide

C27H27FN4O2 — CID 91256470

IUPAC(3S)-2-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide
SMILESCN1CC[C@H](C(=O)Nc2ccc(F)cc2)C1c1ccc(C=CC(=O)Nc2ccccc2N)cc1
InChIInChI=1S/C27H27FN4O2/c1-32-17-16-22(27(34)30-21-13-11-20(28)12-14-21)26(32)19-9-6-18(7-10-19)8-15-25(33)31-24-5-3-2-4-23(24)29/h2-15,22,26H,16-17,29H2,1H3,(H,30,34)(H,31,33)/t22-,26?/m0/s1
InChIKeyDBHFXVNPRJKYHH-CHQVSRGASA-N
MW458.54 g/mol
LogP4.69
Rot. Bonds6

About (3S)-2-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide

(3S)-2-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide (PubChem CID 91256470) has the molecular formula C27H27FN4O2 and a molecular weight of 458.54 g/mol. Its IUPAC name is (3S)-2-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide
PubChem CID91256470
Molecular FormulaC27H27FN4O2
Molecular Weight458.54 g/mol
Exact Mass458.21
IUPAC Name(3S)-2-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide
SMILESCN1CC[C@H](C(=O)Nc2ccc(F)cc2)C1c1ccc(C=CC(=O)Nc2ccccc2N)cc1
InChIInChI=1S/C27H27FN4O2/c1-32-17-16-22(27(34)30-21-13-11-20(28)12-14-21)26(32)19-9-6-18(7-10-19)8-15-25(33)31-24-5-3-2-4-23(24)29/h2-15,22,26H,16-17,29H2,1H3,(H,30,34)(H,31,33)/t22-,26?/m0/s1
InChIKeyDBHFXVNPRJKYHH-CHQVSRGASA-N
XLogP4.69
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

(3R)-2-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide
CID 91327102
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-bromophenyl)-1-propan-2-ylpyrrolidine-3-carboxamide
CID 75230820
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-(5-fluoro-2-pyridinyl)-1-methylpyrrolidine-3-carboxamide
CID 59454188
(3S,4R)-4-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]-2-fluorophenyl]-N-(4-chlorophenyl)-1-methylpyrrolidine-3-carboxamide
CID 90738359
4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-1-(2-hydroxy-2-methylpropyl)pyrrolidine-3-carboxamide
CID 46896747
4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide
CID 46897702
(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
(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-benzyl-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 59454265
4-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chloro-3-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide
CID 75231279

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-2-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide (CID 91256470) is (3S)-2-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-2-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-2-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide is CN1CC[C@H](C(=O)Nc2ccc(F)cc2)C1c1ccc(C=CC(=O)Nc2ccccc2N)cc1.
What is the InChIKey of (3S)-2-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide?
The InChIKey is DBHFXVNPRJKYHH-CHQVSRGASA-N. The full InChI is InChI=1S/C27H27FN4O2/c1-32-17-16-22(27(34)30-21-13-11-20(28)12-14-21)26(32)19-9-6-18(7-10-19)8-15-25(33)31-24-5-3-2-4-23(24)29/h2-15,22,26H,16-17,29H2,1H3,(H,30,34)(H,31,33)/t22-,26?/m0/s1.
What are the key properties of (3S)-2-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide?
(3S)-2-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide has a molecular weight of 458.54 g/mol, XLogP of 4.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 91256470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).