4-(3-chloro-4-fluoroanilino)-6-[[(1R)-1-pyridin-2-ylethyl]amino]quinoline-3-carbonitrile;4-(3-chloro-4-fluoroanilino)-6-(1-pyridin-2-ylethylamino)quinoline-3-carbonitrile

C46H34Cl2F2N10 — CID 69261861

IUPAC4-(3-chloro-4-fluoroanilino)-6-[[(1R)-1-pyridin-2-ylethyl]amino]quinoline-3-carbonitrile;4-(3-chloro-4-fluoroanilino)-6-(1-pyridin-2-ylethylamino)quinoline-3-carbonitrile
SMILESCC(Nc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1)c1ccccn1.C[C@@H](Nc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1)c1ccccn1
InChIInChI=1S/2C23H17ClFN5/c2*1-14(21-4-2-3-9-27-21)29-16-6-8-22-18(10-16)23(15(12-26)13-28-22)30-17-5-7-20(25)19(24)11-17/h2*2-11,13-14,29H,1H3,(H,28,30)/t14-;/m1./s1
InChIKeyXIWLZKXLPYLIEU-PFEQFJNWSA-N
MW835.75 g/mol
LogP12.42
Rot. Bonds10

About 4-(3-chloro-4-fluoroanilino)-6-[[(1R)-1-pyridin-2-ylethyl]amino]quinoline-3-carbonitrile;4-(3-chloro-4-fluoroanilino)-6-(1-pyridin-2-ylethylamino)quinoline-3-carbonitrile

4-(3-chloro-4-fluoroanilino)-6-[[(1R)-1-pyridin-2-ylethyl]amino]quinoline-3-carbonitrile;4-(3-chloro-4-fluoroanilino)-6-(1-pyridin-2-ylethylamino)quinoline-3-carbonitrile (PubChem CID 69261861) has the molecular formula C46H34Cl2F2N10 and a molecular weight of 835.75 g/mol. Its IUPAC name is 4-(3-chloro-4-fluoroanilino)-6-[[(1R)-1-pyridin-2-ylethyl]amino]quinoline-3-carbonitrile;4-(3-chloro-4-fluoroanilino)-6-(1-pyridin-2-ylethylamino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-chloro-4-fluoroanilino)-6-[[(1R)-1-pyridin-2-ylethyl]amino]quinoline-3-carbonitrile;4-(3-chloro-4-fluoroanilino)-6-(1-pyridin-2-ylethylamino)quinoline-3-carbonitrile
PubChem CID69261861
Molecular FormulaC46H34Cl2F2N10
Molecular Weight835.75 g/mol
Exact Mass834.23
IUPAC Name4-(3-chloro-4-fluoroanilino)-6-[[(1R)-1-pyridin-2-ylethyl]amino]quinoline-3-carbonitrile;4-(3-chloro-4-fluoroanilino)-6-(1-pyridin-2-ylethylamino)quinoline-3-carbonitrile
SMILESCC(Nc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1)c1ccccn1.C[C@@H](Nc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1)c1ccccn1
InChIInChI=1S/2C23H17ClFN5/c2*1-14(21-4-2-3-9-27-21)29-16-6-8-22-18(10-16)23(15(12-26)13-28-22)30-17-5-7-20(25)19(24)11-17/h2*2-11,13-14,29H,1H3,(H,28,30)/t14-;/m1./s1
InChIKeyXIWLZKXLPYLIEU-PFEQFJNWSA-N
XLogP12.42
TPSA147.26 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.75
LogP ≤ 512.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-(3-chloro-4-fluoroanilino)-6-[[(1R)-1-pyridin-2-ylethyl]amino]quinoline-3-carbonitrile;4-(3-chloro-4-fluoroanilino)-6-(1-pyridin-2-ylethylamino)quinoline-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluoroanilino)-6-[[(1R)-1-pyridin-2-ylethyl]amino]quinoline-3-carbonitrile;4-(3-chloro-4-fluoroanilino)-6-(1-pyridin-2-ylethylamino)quinoline-3-carbonitrile?
The IUPAC name of 4-(3-chloro-4-fluoroanilino)-6-[[(1R)-1-pyridin-2-ylethyl]amino]quinoline-3-carbonitrile;4-(3-chloro-4-fluoroanilino)-6-(1-pyridin-2-ylethylamino)quinoline-3-carbonitrile (CID 69261861) is 4-(3-chloro-4-fluoroanilino)-6-[[(1R)-1-pyridin-2-ylethyl]amino]quinoline-3-carbonitrile;4-(3-chloro-4-fluoroanilino)-6-(1-pyridin-2-ylethylamino)quinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-chloro-4-fluoroanilino)-6-[[(1R)-1-pyridin-2-ylethyl]amino]quinoline-3-carbonitrile;4-(3-chloro-4-fluoroanilino)-6-(1-pyridin-2-ylethylamino)quinoline-3-carbonitrile?
The canonical SMILES for 4-(3-chloro-4-fluoroanilino)-6-[[(1R)-1-pyridin-2-ylethyl]amino]quinoline-3-carbonitrile;4-(3-chloro-4-fluoroanilino)-6-(1-pyridin-2-ylethylamino)quinoline-3-carbonitrile is CC(Nc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1)c1ccccn1.C[C@@H](Nc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1)c1ccccn1.
What is the InChIKey of 4-(3-chloro-4-fluoroanilino)-6-[[(1R)-1-pyridin-2-ylethyl]amino]quinoline-3-carbonitrile;4-(3-chloro-4-fluoroanilino)-6-(1-pyridin-2-ylethylamino)quinoline-3-carbonitrile?
The InChIKey is XIWLZKXLPYLIEU-PFEQFJNWSA-N. The full InChI is InChI=1S/2C23H17ClFN5/c2*1-14(21-4-2-3-9-27-21)29-16-6-8-22-18(10-16)23(15(12-26)13-28-22)30-17-5-7-20(25)19(24)11-17/h2*2-11,13-14,29H,1H3,(H,28,30)/t14-;/m1./s1.
What are the key properties of 4-(3-chloro-4-fluoroanilino)-6-[[(1R)-1-pyridin-2-ylethyl]amino]quinoline-3-carbonitrile;4-(3-chloro-4-fluoroanilino)-6-(1-pyridin-2-ylethylamino)quinoline-3-carbonitrile?
4-(3-chloro-4-fluoroanilino)-6-[[(1R)-1-pyridin-2-ylethyl]amino]quinoline-3-carbonitrile;4-(3-chloro-4-fluoroanilino)-6-(1-pyridin-2-ylethylamino)quinoline-3-carbonitrile has a molecular weight of 835.75 g/mol, XLogP of 12.42, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluoroanilino)-6-[[(1R)-1-pyridin-2-ylethyl]amino]quinoline-3-carbonitrile;4-(3-chloro-4-fluoroanilino)-6-(1-pyridin-2-ylethylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 69261861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).