2-(7-chloro-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)prop-2-enal;phenyl(piperazin-1-yl)methanone

C21H20ClFN4O2 — CID 142861442

IUPAC2-(7-chloro-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)prop-2-enal;phenyl(piperazin-1-yl)methanone
SMILESC=C(C=O)c1c[nH]c2c(Cl)ncc(F)c12.O=C(c1ccccc1)N1CCNCC1
InChIInChI=1S/C11H14N2O.C10H6ClFN2O/c14-11(10-4-2-1-3-5-10)13-8-6-12-7-9-13;1-5(4-15)6-2-13-9-8(6)7(12)3-14-10(9)11/h1-5,12H,6-9H2;2-4,13H,1H2
InChIKeyAYUWYUFBNXEDOE-UHFFFAOYSA-N
MW414.87 g/mol
LogP3.30
Rot. Bonds3

About 2-(7-chloro-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)prop-2-enal;phenyl(piperazin-1-yl)methanone

2-(7-chloro-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)prop-2-enal;phenyl(piperazin-1-yl)methanone (PubChem CID 142861442) has the molecular formula C21H20ClFN4O2 and a molecular weight of 414.87 g/mol. Its IUPAC name is 2-(7-chloro-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)prop-2-enal;phenyl(piperazin-1-yl)methanone.

Molecular Properties

Compound Name2-(7-chloro-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)prop-2-enal;phenyl(piperazin-1-yl)methanone
PubChem CID142861442
Molecular FormulaC21H20ClFN4O2
Molecular Weight414.87 g/mol
Exact Mass414.13
IUPAC Name2-(7-chloro-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)prop-2-enal;phenyl(piperazin-1-yl)methanone
SMILESC=C(C=O)c1c[nH]c2c(Cl)ncc(F)c12.O=C(c1ccccc1)N1CCNCC1
InChIInChI=1S/C11H14N2O.C10H6ClFN2O/c14-11(10-4-2-1-3-5-10)13-8-6-12-7-9-13;1-5(4-15)6-2-13-9-8(6)7(12)3-14-10(9)11/h1-5,12H,6-9H2;2-4,13H,1H2
InChIKeyAYUWYUFBNXEDOE-UHFFFAOYSA-N
XLogP3.30
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

potassium;1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate;phenyl(piperazin-1-yl)methanone
CID 158838679
4-fluoro-3-(2-oxo-2-piperazin-1-ylacetyl)-1H-pyrrolo[2,3-c]pyridine-7-carbaldehyde
CID 142987022
ethane;phenyl(piperazin-1-yl)methanone
CID 91566193
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958734
1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 59693927
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 506244
1-(7-acetyl-4-fluoro-1H-indol-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 59069109
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyridin-3-yl-1H-indol-3-yl)ethane-1,2-dione
CID 507824
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-methyl-1H-indol-3-yl)ethane-1,2-dione;N-ethylformamide;morpholine
CID 142107713
(4-phenylphenyl)-piperazin-1-ylmethanone
CID 5345551
1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 89099745
1-(4-benzoylpiperazin-1-yl)-2-(4-bromo-7-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 506250

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)prop-2-enal;phenyl(piperazin-1-yl)methanone?
The IUPAC name of 2-(7-chloro-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)prop-2-enal;phenyl(piperazin-1-yl)methanone (CID 142861442) is 2-(7-chloro-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)prop-2-enal;phenyl(piperazin-1-yl)methanone.
What is the SMILES notation for 2-(7-chloro-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)prop-2-enal;phenyl(piperazin-1-yl)methanone?
The canonical SMILES for 2-(7-chloro-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)prop-2-enal;phenyl(piperazin-1-yl)methanone is C=C(C=O)c1c[nH]c2c(Cl)ncc(F)c12.O=C(c1ccccc1)N1CCNCC1.
What is the InChIKey of 2-(7-chloro-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)prop-2-enal;phenyl(piperazin-1-yl)methanone?
The InChIKey is AYUWYUFBNXEDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O.C10H6ClFN2O/c14-11(10-4-2-1-3-5-10)13-8-6-12-7-9-13;1-5(4-15)6-2-13-9-8(6)7(12)3-14-10(9)11/h1-5,12H,6-9H2;2-4,13H,1H2.
What are the key properties of 2-(7-chloro-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)prop-2-enal;phenyl(piperazin-1-yl)methanone?
2-(7-chloro-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)prop-2-enal;phenyl(piperazin-1-yl)methanone has a molecular weight of 414.87 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)prop-2-enal;phenyl(piperazin-1-yl)methanone is sourced from PubChem (CID 142861442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).