[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate

C23H24FN3O3 — CID 8578202

IUPAC[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
SMILESCc1cc(/C=C(\C#N)C(=O)O[C@H](C)C(=O)NCc2ccc(F)cc2)c(C)n1C1CC1
InChIInChI=1S/C23H24FN3O3/c1-14-10-18(15(2)27(14)21-8-9-21)11-19(12-25)23(29)30-16(3)22(28)26-13-17-4-6-20(24)7-5-17/h4-7,10-11,16,21H,8-9,13H2,1-3H3,(H,26,28)/b19-11+/t16-/m1/s1
InChIKeyBSWOGMWCKPOJQK-YDDPGSGASA-N
MW409.46 g/mol
LogP3.73
Rot. Bonds7

About [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate

[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate (PubChem CID 8578202) has the molecular formula C23H24FN3O3 and a molecular weight of 409.46 g/mol. Its IUPAC name is [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
PubChem CID8578202
Molecular FormulaC23H24FN3O3
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Name[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
SMILESCc1cc(/C=C(\C#N)C(=O)O[C@H](C)C(=O)NCc2ccc(F)cc2)c(C)n1C1CC1
InChIInChI=1S/C23H24FN3O3/c1-14-10-18(15(2)27(14)21-8-9-21)11-19(12-25)23(29)30-16(3)22(28)26-13-17-4-6-20(24)7-5-17/h4-7,10-11,16,21H,8-9,13H2,1-3H3,(H,26,28)/b19-11+/t16-/m1/s1
InChIKeyBSWOGMWCKPOJQK-YDDPGSGASA-N
XLogP3.73
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 2418641
[2-(ethylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 2500578
[2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 2507966
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(2-methoxyethyl)prop-2-enamide
CID 5766269
(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(2-methoxyethyl)prop-2-enamide
CID 5766786
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 24978876
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 6051703
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 24980300
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 24980731
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 25163796
[2-oxo-2-(propylamino)ethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 2546644
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 24687757

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
The IUPAC name of [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate (CID 8578202) is [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
The canonical SMILES for [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate is Cc1cc(/C=C(\C#N)C(=O)O[C@H](C)C(=O)NCc2ccc(F)cc2)c(C)n1C1CC1.
What is the InChIKey of [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
The InChIKey is BSWOGMWCKPOJQK-YDDPGSGASA-N. The full InChI is InChI=1S/C23H24FN3O3/c1-14-10-18(15(2)27(14)21-8-9-21)11-19(12-25)23(29)30-16(3)22(28)26-13-17-4-6-20(24)7-5-17/h4-7,10-11,16,21H,8-9,13H2,1-3H3,(H,26,28)/b19-11+/t16-/m1/s1.
What are the key properties of [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate has a molecular weight of 409.46 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate is sourced from PubChem (CID 8578202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).