5-[6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-2-oxo-1H-quinolin-4-yl]pyridine-3-carbonitrile

C23H12ClFN4O2 — CID 134253200

IUPAC5-[6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-2-oxo-1H-quinolin-4-yl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(-c2c(C(=O)/C=C/c3cncc(F)c3)c(=O)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C23H12ClFN4O2/c24-16-2-3-19-18(7-16)21(15-5-14(8-26)10-27-11-15)22(23(31)29-19)20(30)4-1-13-6-17(25)12-28-9-13/h1-7,9-12H,(H,29,31)/b4-1+
InChIKeyCURCIVCRVUFTHU-DAFODLJHSA-N
MW430.83 g/mol
LogP4.55
Rot. Bonds4

About 5-[6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-2-oxo-1H-quinolin-4-yl]pyridine-3-carbonitrile

5-[6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-2-oxo-1H-quinolin-4-yl]pyridine-3-carbonitrile (PubChem CID 134253200) has the molecular formula C23H12ClFN4O2 and a molecular weight of 430.83 g/mol. Its IUPAC name is 5-[6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-2-oxo-1H-quinolin-4-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-2-oxo-1H-quinolin-4-yl]pyridine-3-carbonitrile
PubChem CID134253200
Molecular FormulaC23H12ClFN4O2
Molecular Weight430.83 g/mol
Exact Mass430.06
IUPAC Name5-[6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-2-oxo-1H-quinolin-4-yl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(-c2c(C(=O)/C=C/c3cncc(F)c3)c(=O)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C23H12ClFN4O2/c24-16-2-3-19-18(7-16)21(15-5-14(8-26)10-27-11-15)22(23(31)29-19)20(30)4-1-13-6-17(25)12-28-9-13/h1-7,9-12H,(H,29,31)/b4-1+
InChIKeyCURCIVCRVUFTHU-DAFODLJHSA-N
XLogP4.55
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.83
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-2-oxo-1H-quinolin-4-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-2-oxo-1H-quinolin-4-yl]pyridine-3-carbonitrile (CID 134253200) is 5-[6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-2-oxo-1H-quinolin-4-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-2-oxo-1H-quinolin-4-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-2-oxo-1H-quinolin-4-yl]pyridine-3-carbonitrile is N#Cc1cncc(-c2c(C(=O)/C=C/c3cncc(F)c3)c(=O)[nH]c3ccc(Cl)cc23)c1.
What is the InChIKey of 5-[6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-2-oxo-1H-quinolin-4-yl]pyridine-3-carbonitrile?
The InChIKey is CURCIVCRVUFTHU-DAFODLJHSA-N. The full InChI is InChI=1S/C23H12ClFN4O2/c24-16-2-3-19-18(7-16)21(15-5-14(8-26)10-27-11-15)22(23(31)29-19)20(30)4-1-13-6-17(25)12-28-9-13/h1-7,9-12H,(H,29,31)/b4-1+.
What are the key properties of 5-[6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-2-oxo-1H-quinolin-4-yl]pyridine-3-carbonitrile?
5-[6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-2-oxo-1H-quinolin-4-yl]pyridine-3-carbonitrile has a molecular weight of 430.83 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-2-oxo-1H-quinolin-4-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 134253200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).