6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-chlorophenyl)-(1-methyltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile

C26H17Cl3FN7 — CID 155314814

IUPAC6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-chlorophenyl)-(1-methyltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile
SMILESCn1cc(C(Nc2cc(Cl)cc3c(Nc4ccc(F)c(Cl)c4)c(C#N)cnc23)c2ccc(Cl)cc2)nn1
InChIInChI=1S/C26H17Cl3FN7/c1-37-13-23(35-36-37)25(14-2-4-16(27)5-3-14)34-22-9-17(28)8-19-24(15(11-31)12-32-26(19)22)33-18-6-7-21(30)20(29)10-18/h2-10,12-13,25,34H,1H3,(H,32,33)
InChIKeyMONDDVMXUDEJPB-UHFFFAOYSA-N
MW552.83 g/mol
LogP7.28
Rot. Bonds6

About 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-chlorophenyl)-(1-methyltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile

6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-chlorophenyl)-(1-methyltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile (PubChem CID 155314814) has the molecular formula C26H17Cl3FN7 and a molecular weight of 552.83 g/mol. Its IUPAC name is 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-chlorophenyl)-(1-methyltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-chlorophenyl)-(1-methyltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile
PubChem CID155314814
Molecular FormulaC26H17Cl3FN7
Molecular Weight552.83 g/mol
Exact Mass551.06
IUPAC Name6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-chlorophenyl)-(1-methyltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile
SMILESCn1cc(C(Nc2cc(Cl)cc3c(Nc4ccc(F)c(Cl)c4)c(C#N)cnc23)c2ccc(Cl)cc2)nn1
InChIInChI=1S/C26H17Cl3FN7/c1-37-13-23(35-36-37)25(14-2-4-16(27)5-3-14)34-22-9-17(28)8-19-24(15(11-31)12-32-26(19)22)33-18-6-7-21(30)20(29)10-18/h2-10,12-13,25,34H,1H3,(H,32,33)
InChIKeyMONDDVMXUDEJPB-UHFFFAOYSA-N
XLogP7.28
TPSA91.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.83
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

8-[[[1-(azetidin-3-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
CID 155314311
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
6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-chlorophenyl)-[1-[(3S)-1-ethylpyrrolidin-3-yl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
CID 155314849
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-[[[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-[[(4-fluorophenyl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile
CID 155314897
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
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-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-(1,2-oxazol-5-yl)methyl]amino]quinoline-3-carbonitrile
CID 155314830
8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(4-chloroanilino)quinoline-3-carbonitrile
CID 155314864

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-chlorophenyl)-(1-methyltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile?
The IUPAC name of 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-chlorophenyl)-(1-methyltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile (CID 155314814) is 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-chlorophenyl)-(1-methyltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-chlorophenyl)-(1-methyltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-chlorophenyl)-(1-methyltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile is Cn1cc(C(Nc2cc(Cl)cc3c(Nc4ccc(F)c(Cl)c4)c(C#N)cnc23)c2ccc(Cl)cc2)nn1.
What is the InChIKey of 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-chlorophenyl)-(1-methyltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile?
The InChIKey is MONDDVMXUDEJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl3FN7/c1-37-13-23(35-36-37)25(14-2-4-16(27)5-3-14)34-22-9-17(28)8-19-24(15(11-31)12-32-26(19)22)33-18-6-7-21(30)20(29)10-18/h2-10,12-13,25,34H,1H3,(H,32,33).
What are the key properties of 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-chlorophenyl)-(1-methyltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile?
6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-chlorophenyl)-(1-methyltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile has a molecular weight of 552.83 g/mol, XLogP of 7.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-chlorophenyl)-(1-methyltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 155314814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).