6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile

C28H17Cl2F2N5 — CID 155314897

IUPAC6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile
SMILESN#Cc1cnc2c(NC(c3ccc(F)cc3)c3cccnc3)cc(Cl)cc2c1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C28H17Cl2F2N5/c29-19-10-22-27(36-21-7-8-24(32)23(30)12-21)18(13-33)15-35-28(22)25(11-19)37-26(17-2-1-9-34-14-17)16-3-5-20(31)6-4-16/h1-12,14-15,26,37H,(H,35,36)
InChIKeyVRJIVMREUCXHCT-UHFFFAOYSA-N
MW532.38 g/mol
LogP8.03
Rot. Bonds6

About 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile

6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile (PubChem CID 155314897) has the molecular formula C28H17Cl2F2N5 and a molecular weight of 532.38 g/mol. Its IUPAC name is 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile
PubChem CID155314897
Molecular FormulaC28H17Cl2F2N5
Molecular Weight532.38 g/mol
Exact Mass531.08
IUPAC Name6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile
SMILESN#Cc1cnc2c(NC(c3ccc(F)cc3)c3cccnc3)cc(Cl)cc2c1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C28H17Cl2F2N5/c29-19-10-22-27(36-21-7-8-24(32)23(30)12-21)18(13-33)15-35-28(22)25(11-19)37-26(17-2-1-9-34-14-17)16-3-5-20(31)6-4-16/h1-12,14-15,26,37H,(H,35,36)
InChIKeyVRJIVMREUCXHCT-UHFFFAOYSA-N
XLogP8.03
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.38
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-(1,2-oxazol-5-yl)methyl]amino]quinoline-3-carbonitrile
CID 155314830
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-[(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-[[(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-8-[[(S)-[2-(difluoromethyl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-4-[(5,6-difluoro-3-pyridinyl)amino]quinoline-3-carbonitrile
CID 155314775
8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-(2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile
CID 134212162
6-chloro-4-(5-chloro-2-fluoroanilino)-8-[[(S)-(4-chlorophenyl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile
CID 155314359

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile?
The IUPAC name of 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile (CID 155314897) is 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile is N#Cc1cnc2c(NC(c3ccc(F)cc3)c3cccnc3)cc(Cl)cc2c1Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile?
The InChIKey is VRJIVMREUCXHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17Cl2F2N5/c29-19-10-22-27(36-21-7-8-24(32)23(30)12-21)18(13-33)15-35-28(22)25(11-19)37-26(17-2-1-9-34-14-17)16-3-5-20(31)6-4-16/h1-12,14-15,26,37H,(H,35,36).
What are the key properties of 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile?
6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile has a molecular weight of 532.38 g/mol, XLogP of 8.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 155314897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).