6-chloro-8-[[(S)-[1-(2-fluoroethyl)triazol-4-yl]-(2-fluorophenyl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile

C30H26ClF2N7 — CID 155314613

IUPAC6-chloro-8-[[(S)-[1-(2-fluoroethyl)triazol-4-yl]-(2-fluorophenyl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
SMILESCC[C@@H](Nc1c(C#N)cnc2c(N[C@H](c3cn(CCF)nn3)c3ccccc3F)cc(Cl)cc12)c1ccccc1
InChIInChI=1S/C30H26ClF2N7/c1-2-25(19-8-4-3-5-9-19)36-28-20(16-34)17-35-29-23(28)14-21(31)15-26(29)37-30(22-10-6-7-11-24(22)33)27-18-40(13-12-32)39-38-27/h3-11,14-15,17-18,25,30,37H,2,12-13H2,1H3,(H,35,36)/t25-,30+/m1/s1
InChIKeyNGJTVDGLZZUPPY-RNAHPLFWSA-N
MW558.04 g/mol
LogP7.22
Rot. Bonds10

About 6-chloro-8-[[(S)-[1-(2-fluoroethyl)triazol-4-yl]-(2-fluorophenyl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile

6-chloro-8-[[(S)-[1-(2-fluoroethyl)triazol-4-yl]-(2-fluorophenyl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile (PubChem CID 155314613) has the molecular formula C30H26ClF2N7 and a molecular weight of 558.04 g/mol. Its IUPAC name is 6-chloro-8-[[(S)-[1-(2-fluoroethyl)triazol-4-yl]-(2-fluorophenyl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-8-[[(S)-[1-(2-fluoroethyl)triazol-4-yl]-(2-fluorophenyl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
PubChem CID155314613
Molecular FormulaC30H26ClF2N7
Molecular Weight558.04 g/mol
Exact Mass557.19
IUPAC Name6-chloro-8-[[(S)-[1-(2-fluoroethyl)triazol-4-yl]-(2-fluorophenyl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
SMILESCC[C@@H](Nc1c(C#N)cnc2c(N[C@H](c3cn(CCF)nn3)c3ccccc3F)cc(Cl)cc12)c1ccccc1
InChIInChI=1S/C30H26ClF2N7/c1-2-25(19-8-4-3-5-9-19)36-28-20(16-34)17-35-29-23(28)14-21(31)15-26(29)37-30(22-10-6-7-11-24(22)33)27-18-40(13-12-32)39-38-27/h3-11,14-15,17-18,25,30,37H,2,12-13H2,1H3,(H,35,36)/t25-,30+/m1/s1
InChIKeyNGJTVDGLZZUPPY-RNAHPLFWSA-N
XLogP7.22
TPSA91.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.04
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-chloro-8-[[(S)-[1-(2-fluoroethyl)triazol-4-yl]-(2-fluorophenyl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile with MolForge

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Related Compounds

6-chloro-8-[[(S)-(4-fluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
CID 155314472
6-chloro-4-[[(1R)-1-phenylpropyl]amino]-8-[[phenyl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile
CID 155314288
4-[[(2S)-butan-2-yl]amino]-6-chloro-8-[[(S)-phenyl-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile
CID 155314434
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-[[(S)-[1-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]triazol-4-yl]-phenylmethyl]amino]quinoline-3-carbonitrile
CID 155314361
6-[[(1-tert-butyltriazol-4-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-8-chloro-4-(1-phenylpropylamino)quinoline-3-carbonitrile
CID 134197239
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
8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(4,6-dichloro-3-pyridinyl)-[1-(2-hydroxyethyl)triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
CID 134196142
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-chlorophenyl)methyl]amino]-6-chloro-4-[[(2S)-2-phenylpropyl]amino]quinoline-3-carbonitrile
CID 155314563
8-chloro-6-[[(S)-(1-cyclopentyltriazol-4-yl)-pyridin-3-ylmethyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
CID 134196432

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-[[(S)-[1-(2-fluoroethyl)triazol-4-yl]-(2-fluorophenyl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile?
The IUPAC name of 6-chloro-8-[[(S)-[1-(2-fluoroethyl)triazol-4-yl]-(2-fluorophenyl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile (CID 155314613) is 6-chloro-8-[[(S)-[1-(2-fluoroethyl)triazol-4-yl]-(2-fluorophenyl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for 6-chloro-8-[[(S)-[1-(2-fluoroethyl)triazol-4-yl]-(2-fluorophenyl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 6-chloro-8-[[(S)-[1-(2-fluoroethyl)triazol-4-yl]-(2-fluorophenyl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile is CC[C@@H](Nc1c(C#N)cnc2c(N[C@H](c3cn(CCF)nn3)c3ccccc3F)cc(Cl)cc12)c1ccccc1.
What is the InChIKey of 6-chloro-8-[[(S)-[1-(2-fluoroethyl)triazol-4-yl]-(2-fluorophenyl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile?
The InChIKey is NGJTVDGLZZUPPY-RNAHPLFWSA-N. The full InChI is InChI=1S/C30H26ClF2N7/c1-2-25(19-8-4-3-5-9-19)36-28-20(16-34)17-35-29-23(28)14-21(31)15-26(29)37-30(22-10-6-7-11-24(22)33)27-18-40(13-12-32)39-38-27/h3-11,14-15,17-18,25,30,37H,2,12-13H2,1H3,(H,35,36)/t25-,30+/m1/s1.
What are the key properties of 6-chloro-8-[[(S)-[1-(2-fluoroethyl)triazol-4-yl]-(2-fluorophenyl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile?
6-chloro-8-[[(S)-[1-(2-fluoroethyl)triazol-4-yl]-(2-fluorophenyl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile has a molecular weight of 558.04 g/mol, XLogP of 7.22, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-[[(S)-[1-(2-fluoroethyl)triazol-4-yl]-(2-fluorophenyl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 155314613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).