4-(3-chloro-4-fluoroanilino)-3-cyano-6-[4-(dimethylamino)-1-oxobut-2-en-2-yl]-7-ethoxyquinoline-2-carboxamide

C25H23ClFN5O3 — CID 173194542

IUPAC4-(3-chloro-4-fluoroanilino)-3-cyano-6-[4-(dimethylamino)-1-oxobut-2-en-2-yl]-7-ethoxyquinoline-2-carboxamide
SMILESCCOc1cc2nc(C(N)=O)c(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1C(C=O)=CCN(C)C
InChIInChI=1S/C25H23ClFN5O3/c1-4-35-22-11-21-17(10-16(22)14(13-33)7-8-32(2)3)23(18(12-28)24(31-21)25(29)34)30-15-5-6-20(27)19(26)9-15/h5-7,9-11,13H,4,8H2,1-3H3,(H2,29,34)(H,30,31)
InChIKeyUGPQQLGOGOBBKZ-UHFFFAOYSA-N
MW495.94 g/mol
LogP4.28
Rot. Bonds9

About 4-(3-chloro-4-fluoroanilino)-3-cyano-6-[4-(dimethylamino)-1-oxobut-2-en-2-yl]-7-ethoxyquinoline-2-carboxamide

4-(3-chloro-4-fluoroanilino)-3-cyano-6-[4-(dimethylamino)-1-oxobut-2-en-2-yl]-7-ethoxyquinoline-2-carboxamide (PubChem CID 173194542) has the molecular formula C25H23ClFN5O3 and a molecular weight of 495.94 g/mol. Its IUPAC name is 4-(3-chloro-4-fluoroanilino)-3-cyano-6-[4-(dimethylamino)-1-oxobut-2-en-2-yl]-7-ethoxyquinoline-2-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-4-fluoroanilino)-3-cyano-6-[4-(dimethylamino)-1-oxobut-2-en-2-yl]-7-ethoxyquinoline-2-carboxamide
PubChem CID173194542
Molecular FormulaC25H23ClFN5O3
Molecular Weight495.94 g/mol
Exact Mass495.15
IUPAC Name4-(3-chloro-4-fluoroanilino)-3-cyano-6-[4-(dimethylamino)-1-oxobut-2-en-2-yl]-7-ethoxyquinoline-2-carboxamide
SMILESCCOc1cc2nc(C(N)=O)c(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1C(C=O)=CCN(C)C
InChIInChI=1S/C25H23ClFN5O3/c1-4-35-22-11-21-17(10-16(22)14(13-33)7-8-32(2)3)23(18(12-28)24(31-21)25(29)34)30-15-5-6-20(27)19(26)9-15/h5-7,9-11,13H,4,8H2,1-3H3,(H2,29,34)(H,30,31)
InChIKeyUGPQQLGOGOBBKZ-UHFFFAOYSA-N
XLogP4.28
TPSA121.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.94
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N-[4-(3-chloro-4-fluoroanilino)-2-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 68742221
(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 6445562
N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(dimethylamino)but-2-enamide
CID 141032657
(E)-N-[4-(3-chloroanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 177179125
N-[4-(3-chloro-4-methoxyanilino)-3-cyano-7-ethoxy-2-methylquinolin-6-yl]formamide
CID 177179628
2-amino-6-(2-chloroethyl)-4-(3-chloro-4-fluoroanilino)-7-methoxyquinoline-3-carbonitrile
CID 54537238
N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide
CID 59382658
4-(3-chloro-4-fluoroanilino)-6-ethoxyquinoline-3-carbonitrile
CID 27655777
(E)-N-[4-[4-[(E)-3-amino-2-(methyliminomethyl)prop-2-enoxy]-3-chloroanilino]-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 177179443
4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazoline-2-carboxamide
CID 172995354
(E)-4-chloro-N-[4-(3-chloro-4-methoxyanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]but-2-enamide
CID 177179315
(E)-N-[4-(4-amino-3-chloroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 11294236

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluoroanilino)-3-cyano-6-[4-(dimethylamino)-1-oxobut-2-en-2-yl]-7-ethoxyquinoline-2-carboxamide?
The IUPAC name of 4-(3-chloro-4-fluoroanilino)-3-cyano-6-[4-(dimethylamino)-1-oxobut-2-en-2-yl]-7-ethoxyquinoline-2-carboxamide (CID 173194542) is 4-(3-chloro-4-fluoroanilino)-3-cyano-6-[4-(dimethylamino)-1-oxobut-2-en-2-yl]-7-ethoxyquinoline-2-carboxamide.
What is the SMILES notation for 4-(3-chloro-4-fluoroanilino)-3-cyano-6-[4-(dimethylamino)-1-oxobut-2-en-2-yl]-7-ethoxyquinoline-2-carboxamide?
The canonical SMILES for 4-(3-chloro-4-fluoroanilino)-3-cyano-6-[4-(dimethylamino)-1-oxobut-2-en-2-yl]-7-ethoxyquinoline-2-carboxamide is CCOc1cc2nc(C(N)=O)c(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1C(C=O)=CCN(C)C.
What is the InChIKey of 4-(3-chloro-4-fluoroanilino)-3-cyano-6-[4-(dimethylamino)-1-oxobut-2-en-2-yl]-7-ethoxyquinoline-2-carboxamide?
The InChIKey is UGPQQLGOGOBBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O3/c1-4-35-22-11-21-17(10-16(22)14(13-33)7-8-32(2)3)23(18(12-28)24(31-21)25(29)34)30-15-5-6-20(27)19(26)9-15/h5-7,9-11,13H,4,8H2,1-3H3,(H2,29,34)(H,30,31).
What are the key properties of 4-(3-chloro-4-fluoroanilino)-3-cyano-6-[4-(dimethylamino)-1-oxobut-2-en-2-yl]-7-ethoxyquinoline-2-carboxamide?
4-(3-chloro-4-fluoroanilino)-3-cyano-6-[4-(dimethylamino)-1-oxobut-2-en-2-yl]-7-ethoxyquinoline-2-carboxamide has a molecular weight of 495.94 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluoroanilino)-3-cyano-6-[4-(dimethylamino)-1-oxobut-2-en-2-yl]-7-ethoxyquinoline-2-carboxamide is sourced from PubChem (CID 173194542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).