(2R,4R)-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-hydroxy-1-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxamide

C21H22FN5O5 — CID 66593589

IUPAC(2R,4R)-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-hydroxy-1-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(N2CCOCC2=O)cc1F)[C@H]1C[C@@H](O)CN1C(=O)/C=C/c1cnc[nH]1
InChIInChI=1S/C21H22FN5O5/c22-16-7-14(26-5-6-32-11-20(26)30)2-3-17(16)25-21(31)18-8-15(28)10-27(18)19(29)4-1-13-9-23-12-24-13/h1-4,7,9,12,15,18,28H,5-6,8,10-11H2,(H,23,24)(H,25,31)/b4-1+/t15-,18-/m1/s1
InChIKeyCPBCKNKXQSZVOL-YCNNJIDGSA-N
MW443.44 g/mol
LogP0.53
Rot. Bonds5

About (2R,4R)-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-hydroxy-1-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxamide

(2R,4R)-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-hydroxy-1-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxamide (PubChem CID 66593589) has the molecular formula C21H22FN5O5 and a molecular weight of 443.44 g/mol. Its IUPAC name is (2R,4R)-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-hydroxy-1-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-hydroxy-1-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxamide
PubChem CID66593589
Molecular FormulaC21H22FN5O5
Molecular Weight443.44 g/mol
Exact Mass443.16
IUPAC Name(2R,4R)-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-hydroxy-1-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(N2CCOCC2=O)cc1F)[C@H]1C[C@@H](O)CN1C(=O)/C=C/c1cnc[nH]1
InChIInChI=1S/C21H22FN5O5/c22-16-7-14(26-5-6-32-11-20(26)30)2-3-17(16)25-21(31)18-8-15(28)10-27(18)19(29)4-1-13-9-23-12-24-13/h1-4,7,9,12,15,18,28H,5-6,8,10-11H2,(H,23,24)(H,25,31)/b4-1+/t15-,18-/m1/s1
InChIKeyCPBCKNKXQSZVOL-YCNNJIDGSA-N
XLogP0.53
TPSA127.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 72812814
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 11352019
[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]carbamic acid
CID 91539862
1-N-(5-chloro-2-pyridinyl)-2-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]cyclopropane-1,2-dicarboxamide
CID 66881556
1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 11202026
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-methyl-3-oxomorpholin-4-yl)phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 66593437
[(2R,4R)-4-hydroxy-1-[3-(5-methylfuran-2-yl)prop-2-enoyl]pyrrolidin-2-yl] N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate
CID 91288811
2-N-(4-chlorophenyl)-1-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]pyrazolidine-1,2-dicarboxamide
CID 11453998
tert-butyl [(2R,4R)-4-hydroxy-2-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidin-1-yl] carbonate
CID 68958161
[(2R,4R)-4-hydroxy-1-(5-phenylpenta-2,4-dienoyl)pyrrolidin-2-yl] N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate
CID 90694210
(2R,4R)-1-N-(4-ethynylphenyl)-4-hydroxy-2-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 11248225
(2R)-2-(2,2-difluoroethylcarbamoylamino)-N'-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
CID 87868772

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-hydroxy-1-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-hydroxy-1-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxamide (CID 66593589) is (2R,4R)-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-hydroxy-1-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-hydroxy-1-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-hydroxy-1-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(N2CCOCC2=O)cc1F)[C@H]1C[C@@H](O)CN1C(=O)/C=C/c1cnc[nH]1.
What is the InChIKey of (2R,4R)-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-hydroxy-1-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxamide?
The InChIKey is CPBCKNKXQSZVOL-YCNNJIDGSA-N. The full InChI is InChI=1S/C21H22FN5O5/c22-16-7-14(26-5-6-32-11-20(26)30)2-3-17(16)25-21(31)18-8-15(28)10-27(18)19(29)4-1-13-9-23-12-24-13/h1-4,7,9,12,15,18,28H,5-6,8,10-11H2,(H,23,24)(H,25,31)/b4-1+/t15-,18-/m1/s1.
What are the key properties of (2R,4R)-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-hydroxy-1-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxamide?
(2R,4R)-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-hydroxy-1-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxamide has a molecular weight of 443.44 g/mol, XLogP of 0.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-hydroxy-1-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 66593589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).