6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-(1,2-oxazol-5-yl)methyl]amino]quinoline-3-carbonitrile

C26H15Cl2F2N5O — CID 155314830

IUPAC6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-(1,2-oxazol-5-yl)methyl]amino]quinoline-3-carbonitrile
SMILESN#Cc1cnc2c(NC(c3ccc(F)cc3)c3ccno3)cc(Cl)cc2c1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C26H15Cl2F2N5O/c27-16-9-19-24(34-18-5-6-21(30)20(28)11-18)15(12-31)13-32-26(19)22(10-16)35-25(23-7-8-33-36-23)14-1-3-17(29)4-2-14/h1-11,13,25,35H,(H,32,34)
InChIKeyCAFCNNRJMSXOHA-UHFFFAOYSA-N
MW522.34 g/mol
LogP7.62
Rot. Bonds6

About 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-(1,2-oxazol-5-yl)methyl]amino]quinoline-3-carbonitrile

6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-(1,2-oxazol-5-yl)methyl]amino]quinoline-3-carbonitrile (PubChem CID 155314830) has the molecular formula C26H15Cl2F2N5O and a molecular weight of 522.34 g/mol. Its IUPAC name is 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-(1,2-oxazol-5-yl)methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-(1,2-oxazol-5-yl)methyl]amino]quinoline-3-carbonitrile
PubChem CID155314830
Molecular FormulaC26H15Cl2F2N5O
Molecular Weight522.34 g/mol
Exact Mass521.06
IUPAC Name6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-(1,2-oxazol-5-yl)methyl]amino]quinoline-3-carbonitrile
SMILESN#Cc1cnc2c(NC(c3ccc(F)cc3)c3ccno3)cc(Cl)cc2c1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C26H15Cl2F2N5O/c27-16-9-19-24(34-18-5-6-21(30)20(28)11-18)15(12-31)13-32-26(19)22(10-16)35-25(23-7-8-33-36-23)14-1-3-17(29)4-2-14/h1-11,13,25,35H,(H,32,34)
InChIKeyCAFCNNRJMSXOHA-UHFFFAOYSA-N
XLogP7.62
TPSA86.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.34
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile
CID 155314897
6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-chlorophenyl)-(1-methyltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile
CID 155314814
6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-(1-piperidin-4-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile
CID 155314482
6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-[1-[(3R)-pyrrolidin-3-yl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
CID 155314809
8-[[[1-(azetidin-3-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
CID 155314311
6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[[1-(1-ethylazetidin-3-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile
CID 155314721
6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile
CID 155314869
8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
CID 155314792
6-chloro-4-[(5,6-difluoro-3-pyridinyl)amino]-8-[[(S)-(4-fluorophenyl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile
CID 155314668
6-chloro-8-[[(S)-[2-(difluoromethyl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-4-[(5,6-difluoro-3-pyridinyl)amino]quinoline-3-carbonitrile
CID 155314775
6-chloro-4-(5-chloro-2-fluoroanilino)-8-[[(S)-(4-chlorophenyl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile
CID 155314359
8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
CID 155314783

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-(1,2-oxazol-5-yl)methyl]amino]quinoline-3-carbonitrile?
The IUPAC name of 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-(1,2-oxazol-5-yl)methyl]amino]quinoline-3-carbonitrile (CID 155314830) is 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-(1,2-oxazol-5-yl)methyl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-(1,2-oxazol-5-yl)methyl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-(1,2-oxazol-5-yl)methyl]amino]quinoline-3-carbonitrile is N#Cc1cnc2c(NC(c3ccc(F)cc3)c3ccno3)cc(Cl)cc2c1Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-(1,2-oxazol-5-yl)methyl]amino]quinoline-3-carbonitrile?
The InChIKey is CAFCNNRJMSXOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15Cl2F2N5O/c27-16-9-19-24(34-18-5-6-21(30)20(28)11-18)15(12-31)13-32-26(19)22(10-16)35-25(23-7-8-33-36-23)14-1-3-17(29)4-2-14/h1-11,13,25,35H,(H,32,34).
What are the key properties of 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-(1,2-oxazol-5-yl)methyl]amino]quinoline-3-carbonitrile?
6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-(1,2-oxazol-5-yl)methyl]amino]quinoline-3-carbonitrile has a molecular weight of 522.34 g/mol, XLogP of 7.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-(1,2-oxazol-5-yl)methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 155314830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).