8-chloro-4-(3-chloro-4-fluoroanilino)-6-[2-(1H-imidazol-5-yl)ethylamino]quinoline-3-carbonitrile

C21H15Cl2FN6 — CID 24776415

IUPAC8-chloro-4-(3-chloro-4-fluoroanilino)-6-[2-(1H-imidazol-5-yl)ethylamino]quinoline-3-carbonitrile
SMILESN#Cc1cnc2c(Cl)cc(NCCc3cnc[nH]3)cc2c1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C21H15Cl2FN6/c22-17-6-13(1-2-19(17)24)30-20-12(8-25)9-28-21-16(20)5-15(7-18(21)23)27-4-3-14-10-26-11-29-14/h1-2,5-7,9-11,27H,3-4H2,(H,26,29)(H,28,30)
InChIKeyLZXQUGQUPHHSQR-UHFFFAOYSA-N
MW441.30 g/mol
LogP5.67
Rot. Bonds6

About 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[2-(1H-imidazol-5-yl)ethylamino]quinoline-3-carbonitrile

8-chloro-4-(3-chloro-4-fluoroanilino)-6-[2-(1H-imidazol-5-yl)ethylamino]quinoline-3-carbonitrile (PubChem CID 24776415) has the molecular formula C21H15Cl2FN6 and a molecular weight of 441.30 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[2-(1H-imidazol-5-yl)ethylamino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-4-(3-chloro-4-fluoroanilino)-6-[2-(1H-imidazol-5-yl)ethylamino]quinoline-3-carbonitrile
PubChem CID24776415
Molecular FormulaC21H15Cl2FN6
Molecular Weight441.30 g/mol
Exact Mass440.07
IUPAC Name8-chloro-4-(3-chloro-4-fluoroanilino)-6-[2-(1H-imidazol-5-yl)ethylamino]quinoline-3-carbonitrile
SMILESN#Cc1cnc2c(Cl)cc(NCCc3cnc[nH]3)cc2c1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C21H15Cl2FN6/c22-17-6-13(1-2-19(17)24)30-20-12(8-25)9-28-21-16(20)5-15(7-18(21)23)27-4-3-14-10-26-11-29-14/h1-2,5-7,9-11,27H,3-4H2,(H,26,29)(H,28,30)
InChIKeyLZXQUGQUPHHSQR-UHFFFAOYSA-N
XLogP5.67
TPSA89.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.30
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[2-(1H-imidazol-5-yl)ethylamino]quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[2-(1H-imidazol-5-yl)ethylamino]quinoline-3-carbonitrile (CID 24776415) is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[2-(1H-imidazol-5-yl)ethylamino]quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[2-(1H-imidazol-5-yl)ethylamino]quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[2-(1H-imidazol-5-yl)ethylamino]quinoline-3-carbonitrile is N#Cc1cnc2c(Cl)cc(NCCc3cnc[nH]3)cc2c1Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[2-(1H-imidazol-5-yl)ethylamino]quinoline-3-carbonitrile?
The InChIKey is LZXQUGQUPHHSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2FN6/c22-17-6-13(1-2-19(17)24)30-20-12(8-25)9-28-21-16(20)5-15(7-18(21)23)27-4-3-14-10-26-11-29-14/h1-2,5-7,9-11,27H,3-4H2,(H,26,29)(H,28,30).
What are the key properties of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[2-(1H-imidazol-5-yl)ethylamino]quinoline-3-carbonitrile?
8-chloro-4-(3-chloro-4-fluoroanilino)-6-[2-(1H-imidazol-5-yl)ethylamino]quinoline-3-carbonitrile has a molecular weight of 441.30 g/mol, XLogP of 5.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[2-(1H-imidazol-5-yl)ethylamino]quinoline-3-carbonitrile is sourced from PubChem (CID 24776415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).