6-[(1-acetylpiperidin-3-yl)methylamino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile

C24H22Cl2FN5O — CID 174557051

IUPAC6-[(1-acetylpiperidin-3-yl)methylamino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
SMILESCC(=O)N1CCCC(CNc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)C1
InChIInChI=1S/C24H22Cl2FN5O/c1-14(33)32-6-2-3-15(13-32)11-29-18-7-19-23(31-17-4-5-22(27)20(25)8-17)16(10-28)12-30-24(19)21(26)9-18/h4-5,7-9,12,15,29H,2-3,6,11,13H2,1H3,(H,30,31)
InChIKeyUNZAOXMMOBKZEE-UHFFFAOYSA-N
MW486.38 g/mol
LogP5.97
Rot. Bonds5

About 6-[(1-acetylpiperidin-3-yl)methylamino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile

6-[(1-acetylpiperidin-3-yl)methylamino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile (PubChem CID 174557051) has the molecular formula C24H22Cl2FN5O and a molecular weight of 486.38 g/mol. Its IUPAC name is 6-[(1-acetylpiperidin-3-yl)methylamino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-[(1-acetylpiperidin-3-yl)methylamino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
PubChem CID174557051
Molecular FormulaC24H22Cl2FN5O
Molecular Weight486.38 g/mol
Exact Mass485.12
IUPAC Name6-[(1-acetylpiperidin-3-yl)methylamino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
SMILESCC(=O)N1CCCC(CNc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)C1
InChIInChI=1S/C24H22Cl2FN5O/c1-14(33)32-6-2-3-15(13-32)11-29-18-7-19-23(31-17-4-5-22(27)20(25)8-17)16(10-28)12-30-24(19)21(26)9-18/h4-5,7-9,12,15,29H,2-3,6,11,13H2,1H3,(H,30,31)
InChIKeyUNZAOXMMOBKZEE-UHFFFAOYSA-N
XLogP5.97
TPSA81.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.38
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-acetylpiperidin-3-yl)methylamino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?
The IUPAC name of 6-[(1-acetylpiperidin-3-yl)methylamino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile (CID 174557051) is 6-[(1-acetylpiperidin-3-yl)methylamino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile.
What is the SMILES notation for 6-[(1-acetylpiperidin-3-yl)methylamino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?
The canonical SMILES for 6-[(1-acetylpiperidin-3-yl)methylamino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile is CC(=O)N1CCCC(CNc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)C1.
What is the InChIKey of 6-[(1-acetylpiperidin-3-yl)methylamino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?
The InChIKey is UNZAOXMMOBKZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2FN5O/c1-14(33)32-6-2-3-15(13-32)11-29-18-7-19-23(31-17-4-5-22(27)20(25)8-17)16(10-28)12-30-24(19)21(26)9-18/h4-5,7-9,12,15,29H,2-3,6,11,13H2,1H3,(H,30,31).
What are the key properties of 6-[(1-acetylpiperidin-3-yl)methylamino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?
6-[(1-acetylpiperidin-3-yl)methylamino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile has a molecular weight of 486.38 g/mol, XLogP of 5.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-acetylpiperidin-3-yl)methylamino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 174557051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).