8-chloro-4-(2,2-dimethylpropylamino)-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile

C64H58ClF6IN14 — CID 158248071

IUPAC8-chloro-4-(2,2-dimethylpropylamino)-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile
SMILESCC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(C[C@H](c3cn(C4(C(F)(F)F)CC4)nn3)c3cccc4ncccc34)cc12.CC(C)(C)CNc1c(C#N)cnc2c(I)cc(C[C@H](c3cn(C4(C(F)(F)F)CC4)nn3)c3cccc4ncccc34)cc12
InChIInChI=1S/C32H29ClF3N7.C32H29F3IN7/c1-30(2,3)18-40-28-20(15-37)16-39-29-24(28)13-19(14-25(29)33)12-23(21-6-4-8-26-22(21)7-5-11-38-26)27-17-43(42-41-27)31(9-10-31)32(34,35)36;1-30(2,3)18-40-28-20(15-37)16-39-29-24(28)13-19(14-25(29)36)12-23(21-6-4-8-26-22(21)7-5-11-38-26)27-17-43(42-41-27)31(9-10-31)32(33,34)35/h2*4-8,11,13-14,16-17,23H,9-10,12,18H2,1-3H3,(H,39,40)/t2*23-/m00/s1
InChIKeyGGJIHAMLYWPIRF-MGRJJKNYSA-N
MW1299.61 g/mol
LogP15.52
Rot. Bonds14

About 8-chloro-4-(2,2-dimethylpropylamino)-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile

8-chloro-4-(2,2-dimethylpropylamino)-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile (PubChem CID 158248071) has the molecular formula C64H58ClF6IN14 and a molecular weight of 1299.61 g/mol. Its IUPAC name is 8-chloro-4-(2,2-dimethylpropylamino)-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-4-(2,2-dimethylpropylamino)-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile
PubChem CID158248071
Molecular FormulaC64H58ClF6IN14
Molecular Weight1299.61 g/mol
Exact Mass1298.36
IUPAC Name8-chloro-4-(2,2-dimethylpropylamino)-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile
SMILESCC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(C[C@H](c3cn(C4(C(F)(F)F)CC4)nn3)c3cccc4ncccc34)cc12.CC(C)(C)CNc1c(C#N)cnc2c(I)cc(C[C@H](c3cn(C4(C(F)(F)F)CC4)nn3)c3cccc4ncccc34)cc12
InChIInChI=1S/C32H29ClF3N7.C32H29F3IN7/c1-30(2,3)18-40-28-20(15-37)16-39-29-24(28)13-19(14-25(29)33)12-23(21-6-4-8-26-22(21)7-5-11-38-26)27-17-43(42-41-27)31(9-10-31)32(34,35)36;1-30(2,3)18-40-28-20(15-37)16-39-29-24(28)13-19(14-25(29)36)12-23(21-6-4-8-26-22(21)7-5-11-38-26)27-17-43(42-41-27)31(9-10-31)32(33,34)35/h2*4-8,11,13-14,16-17,23H,9-10,12,18H2,1-3H3,(H,39,40)/t2*23-/m00/s1
InChIKeyGGJIHAMLYWPIRF-MGRJJKNYSA-N
XLogP15.52
TPSA184.62 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001299.61
LogP ≤ 515.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 8-chloro-4-(2,2-dimethylpropylamino)-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile with MolForge

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Related Compounds

6-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(2-ethyl-1,3-dihydroisoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
CID 124180791
6-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(2,3-dihydro-1H-isoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
CID 124180837
6-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-[(5,6-difluoro-3-pyridinyl)amino]quinoline-3-carbonitrile
CID 124180985
8-chloro-6-[[(S)-(6-fluoro-2-methylpyridin-3-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
CID 124181222
8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2,3-dihydro-1H-isoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 124181237
8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 124181305
8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-isoquinolin-8-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
CID 124181331
8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-isoquinolin-8-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 124181337
8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-isoquinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 124181338
8-chloro-4-[[1-(difluoromethyl)cyclopropyl]methylamino]-6-[[(S)-(6-fluoro-2-methylpyridin-3-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
CID 124181458
8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(4-methylisoquinolin-5-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
CID 124181477
8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(4-methylquinolin-5-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
CID 124181485

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(2,2-dimethylpropylamino)-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-4-(2,2-dimethylpropylamino)-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile (CID 158248071) is 8-chloro-4-(2,2-dimethylpropylamino)-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-4-(2,2-dimethylpropylamino)-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-4-(2,2-dimethylpropylamino)-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile is CC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(C[C@H](c3cn(C4(C(F)(F)F)CC4)nn3)c3cccc4ncccc34)cc12.CC(C)(C)CNc1c(C#N)cnc2c(I)cc(C[C@H](c3cn(C4(C(F)(F)F)CC4)nn3)c3cccc4ncccc34)cc12.
What is the InChIKey of 8-chloro-4-(2,2-dimethylpropylamino)-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile?
The InChIKey is GGJIHAMLYWPIRF-MGRJJKNYSA-N. The full InChI is InChI=1S/C32H29ClF3N7.C32H29F3IN7/c1-30(2,3)18-40-28-20(15-37)16-39-29-24(28)13-19(14-25(29)33)12-23(21-6-4-8-26-22(21)7-5-11-38-26)27-17-43(42-41-27)31(9-10-31)32(34,35)36;1-30(2,3)18-40-28-20(15-37)16-39-29-24(28)13-19(14-25(29)36)12-23(21-6-4-8-26-22(21)7-5-11-38-26)27-17-43(42-41-27)31(9-10-31)32(33,34)35/h2*4-8,11,13-14,16-17,23H,9-10,12,18H2,1-3H3,(H,39,40)/t2*23-/m00/s1.
What are the key properties of 8-chloro-4-(2,2-dimethylpropylamino)-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile?
8-chloro-4-(2,2-dimethylpropylamino)-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile has a molecular weight of 1299.61 g/mol, XLogP of 15.52, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(2,2-dimethylpropylamino)-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile is sourced from PubChem (CID 158248071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).