(2S)-1-[(E)-3-[4-[5-(2-fluorophenoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid

C26H21FN4O4 — CID 141307884

IUPAC(2S)-1-[(E)-3-[4-[5-(2-fluorophenoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)/C=C/c1ccc(-c2ncc3c(Oc4ccccc4F)c[nH]c3n2)cc1
InChIInChI=1S/C26H21FN4O4/c27-19-4-1-2-6-21(19)35-22-15-29-25-18(22)14-28-24(30-25)17-10-7-16(8-11-17)9-12-23(32)31-13-3-5-20(31)26(33)34/h1-2,4,6-12,14-15,20H,3,5,13H2,(H,33,34)(H,28,29,30)/b12-9+/t20-/m0/s1
InChIKeyFEHOZFUMQUQOSI-JTPHSUOKSA-N
MW472.48 g/mol
LogP4.65
Rot. Bonds6

About (2S)-1-[(E)-3-[4-[5-(2-fluorophenoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(E)-3-[4-[5-(2-fluorophenoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid (PubChem CID 141307884) has the molecular formula C26H21FN4O4 and a molecular weight of 472.48 g/mol. Its IUPAC name is (2S)-1-[(E)-3-[4-[5-(2-fluorophenoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(E)-3-[4-[5-(2-fluorophenoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid
PubChem CID141307884
Molecular FormulaC26H21FN4O4
Molecular Weight472.48 g/mol
Exact Mass472.15
IUPAC Name(2S)-1-[(E)-3-[4-[5-(2-fluorophenoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)/C=C/c1ccc(-c2ncc3c(Oc4ccccc4F)c[nH]c3n2)cc1
InChIInChI=1S/C26H21FN4O4/c27-19-4-1-2-6-21(19)35-22-15-29-25-18(22)14-28-24(30-25)17-10-7-16(8-11-17)9-12-23(32)31-13-3-5-20(31)26(33)34/h1-2,4,6-12,14-15,20H,3,5,13H2,(H,33,34)(H,28,29,30)/b12-9+/t20-/m0/s1
InChIKeyFEHOZFUMQUQOSI-JTPHSUOKSA-N
XLogP4.65
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-1-[(E)-3-[4-[5-(2-fluorophenoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 92919828
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 24691683
(2S)-1-[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 51885587
1-[3-(4-chlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 57367922
(2S)-1-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 92924484
(2R)-1-[3-(2-fluorophenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 78922238
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 24711434
1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43355566
(2R)-1-[4-(2-fluorophenoxy)butanoyl]pyrrolidine-2-carboxylic acid
CID 119371594
1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43092074
(2S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 92928090
(2R)-1-[2-(2-fluorophenoxy)acetyl]piperidine-2-carboxylic acid
CID 79034586

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(E)-3-[4-[5-(2-fluorophenoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(E)-3-[4-[5-(2-fluorophenoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid (CID 141307884) is (2S)-1-[(E)-3-[4-[5-(2-fluorophenoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(E)-3-[4-[5-(2-fluorophenoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(E)-3-[4-[5-(2-fluorophenoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)/C=C/c1ccc(-c2ncc3c(Oc4ccccc4F)c[nH]c3n2)cc1.
What is the InChIKey of (2S)-1-[(E)-3-[4-[5-(2-fluorophenoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FEHOZFUMQUQOSI-JTPHSUOKSA-N. The full InChI is InChI=1S/C26H21FN4O4/c27-19-4-1-2-6-21(19)35-22-15-29-25-18(22)14-28-24(30-25)17-10-7-16(8-11-17)9-12-23(32)31-13-3-5-20(31)26(33)34/h1-2,4,6-12,14-15,20H,3,5,13H2,(H,33,34)(H,28,29,30)/b12-9+/t20-/m0/s1.
What are the key properties of (2S)-1-[(E)-3-[4-[5-(2-fluorophenoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(E)-3-[4-[5-(2-fluorophenoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 472.48 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(E)-3-[4-[5-(2-fluorophenoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 141307884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).