(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(prop-2-ynylamino)but-2-enamide

C25H21ClFN5O2 — CID 52940774

IUPAC(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(prop-2-ynylamino)but-2-enamide
SMILESC#CCNC/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cc1OCC
InChIInChI=1S/C25H21ClFN5O2/c1-3-9-29-10-5-6-24(33)32-22-12-18-21(13-23(22)34-4-2)30-15-16(14-28)25(18)31-17-7-8-20(27)19(26)11-17/h1,5-8,11-13,15,29H,4,9-10H2,2H3,(H,30,31)(H,32,33)/b6-5+
InChIKeyDBNKNZTWWHDYFH-AATRIKPKSA-N
MW477.93 g/mol
LogP4.76
Rot. Bonds9

About (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(prop-2-ynylamino)but-2-enamide

(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(prop-2-ynylamino)but-2-enamide (PubChem CID 52940774) has the molecular formula C25H21ClFN5O2 and a molecular weight of 477.93 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(prop-2-ynylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(prop-2-ynylamino)but-2-enamide
PubChem CID52940774
Molecular FormulaC25H21ClFN5O2
Molecular Weight477.93 g/mol
Exact Mass477.14
IUPAC Name(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(prop-2-ynylamino)but-2-enamide
SMILESC#CCNC/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cc1OCC
InChIInChI=1S/C25H21ClFN5O2/c1-3-9-29-10-5-6-24(33)32-22-12-18-21(13-23(22)34-4-2)30-15-16(14-28)25(18)31-17-7-8-20(27)19(26)11-17/h1,5-8,11-13,15,29H,4,9-10H2,2H3,(H,30,31)(H,32,33)/b6-5+
InChIKeyDBNKNZTWWHDYFH-AATRIKPKSA-N
XLogP4.76
TPSA99.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.93
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(prop-2-ynylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(prop-2-ynylamino)but-2-enamide (CID 52940774) is (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(prop-2-ynylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(prop-2-ynylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(prop-2-ynylamino)but-2-enamide is C#CCNC/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cc1OCC.
What is the InChIKey of (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(prop-2-ynylamino)but-2-enamide?
The InChIKey is DBNKNZTWWHDYFH-AATRIKPKSA-N. The full InChI is InChI=1S/C25H21ClFN5O2/c1-3-9-29-10-5-6-24(33)32-22-12-18-21(13-23(22)34-4-2)30-15-16(14-28)25(18)31-17-7-8-20(27)19(26)11-17/h1,5-8,11-13,15,29H,4,9-10H2,2H3,(H,30,31)(H,32,33)/b6-5+.
What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(prop-2-ynylamino)but-2-enamide?
(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(prop-2-ynylamino)but-2-enamide has a molecular weight of 477.93 g/mol, XLogP of 4.76, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(prop-2-ynylamino)but-2-enamide is sourced from PubChem (CID 52940774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).