6-[(2S)-2-[1-(4-bromobutyl)triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;8-chloro-4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-(4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl)ethyl]quinoline-3-carbonitrile

C58H63BrCl2F2N14 — CID 157479870

IUPAC6-[(2S)-2-[1-(4-bromobutyl)triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;8-chloro-4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-(4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl)ethyl]quinoline-3-carbonitrile
SMILESCc1nc(F)ccc1[C@H](Cc1cc(Cl)c2ncc(C#N)c(NCC(C)(C)C)c2c1)c1cn(CCCCBr)nn1.Cc1nc(F)ccc1[C@H](Cc1cc(Cl)c2ncc(C#N)c(NCC(C)(C)C)c2c1)c1nnn2c1CCCC2
InChIInChI=1S/C29H32BrClFN7.C29H31ClFN7/c1-18-21(7-8-26(32)36-18)22(25-16-39(38-37-25)10-6-5-9-30)11-19-12-23-27(35-17-29(2,3)4)20(14-33)15-34-28(23)24(31)13-19;1-17-20(8-9-25(31)35-17)21(28-24-7-5-6-10-38(24)37-36-28)11-18-12-22-26(34-16-29(2,3)4)19(14-32)15-33-27(22)23(30)13-18/h7-8,12-13,15-16,22H,5-6,9-11,17H2,1-4H3,(H,34,35);8-9,12-13,15,21H,5-7,10-11,16H2,1-4H3,(H,33,34)/t22-;21-/m00/s1
InChIKeyBWAQLLIELTWKRJ-RANJIIOLSA-N
MW1145.05 g/mol
LogP13.56
Rot. Bonds16

About 6-[(2S)-2-[1-(4-bromobutyl)triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;8-chloro-4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-(4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl)ethyl]quinoline-3-carbonitrile

6-[(2S)-2-[1-(4-bromobutyl)triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;8-chloro-4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-(4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl)ethyl]quinoline-3-carbonitrile (PubChem CID 157479870) has the molecular formula C58H63BrCl2F2N14 and a molecular weight of 1145.05 g/mol. Its IUPAC name is 6-[(2S)-2-[1-(4-bromobutyl)triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;8-chloro-4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-(4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl)ethyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-[(2S)-2-[1-(4-bromobutyl)triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;8-chloro-4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-(4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl)ethyl]quinoline-3-carbonitrile
PubChem CID157479870
Molecular FormulaC58H63BrCl2F2N14
Molecular Weight1145.05 g/mol
Exact Mass1142.39
IUPAC Name6-[(2S)-2-[1-(4-bromobutyl)triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;8-chloro-4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-(4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl)ethyl]quinoline-3-carbonitrile
SMILESCc1nc(F)ccc1[C@H](Cc1cc(Cl)c2ncc(C#N)c(NCC(C)(C)C)c2c1)c1cn(CCCCBr)nn1.Cc1nc(F)ccc1[C@H](Cc1cc(Cl)c2ncc(C#N)c(NCC(C)(C)C)c2c1)c1nnn2c1CCCC2
InChIInChI=1S/C29H32BrClFN7.C29H31ClFN7/c1-18-21(7-8-26(32)36-18)22(25-16-39(38-37-25)10-6-5-9-30)11-19-12-23-27(35-17-29(2,3)4)20(14-33)15-34-28(23)24(31)13-19;1-17-20(8-9-25(31)35-17)21(28-24-7-5-6-10-38(24)37-36-28)11-18-12-22-26(34-16-29(2,3)4)19(14-32)15-33-27(22)23(30)13-18/h7-8,12-13,15-16,22H,5-6,9-11,17H2,1-4H3,(H,34,35);8-9,12-13,15,21H,5-7,10-11,16H2,1-4H3,(H,33,34)/t22-;21-/m00/s1
InChIKeyBWAQLLIELTWKRJ-RANJIIOLSA-N
XLogP13.56
TPSA184.62 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001145.05
LogP ≤ 513.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 6-[(2S)-2-[1-(4-bromobutyl)triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;8-chloro-4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-(4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-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
8-chloro-4-[(5,6-difluoro-3-pyridinyl)amino]-6-[[(S)-2,3-dihydro-1H-indol-4-yl-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile
CID 124180807
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
8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-pyridin-3-yl-[1-(2,2,6,6-tetramethylpiperidin-4-yl)triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
CID 124181089
8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(2-ethyl-1,3-dihydroisoindol-4-yl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile
CID 124190076
8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile
CID 124190111
6-[[(S)-[1-(1-azabicyclo[2.2.2]octan-3-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
CID 132105507
6-[[[1-(1-Azabicyclo[2.2.2]octan-3-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
CID 132105512
6-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(6-chloro-4-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
CID 134196143
6-[[[1-(1-Tert-butylpiperidin-4-yl)triazol-4-yl]-(6-chloro-4-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
CID 134196146
8-chloro-4-[(5,6-difluoro-3-pyridinyl)amino]-6-[[(S)-2,3-dihydro-1H-isoindol-4-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile
CID 134196353
8-chloro-4-[(5,6-difluoro-3-pyridinyl)amino]-6-[[2,3-dihydro-1H-isoindol-4-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile
CID 134196359

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-[1-(4-bromobutyl)triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;8-chloro-4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-(4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl)ethyl]quinoline-3-carbonitrile?
The IUPAC name of 6-[(2S)-2-[1-(4-bromobutyl)triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;8-chloro-4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-(4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl)ethyl]quinoline-3-carbonitrile (CID 157479870) is 6-[(2S)-2-[1-(4-bromobutyl)triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;8-chloro-4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-(4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl)ethyl]quinoline-3-carbonitrile.
What is the SMILES notation for 6-[(2S)-2-[1-(4-bromobutyl)triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;8-chloro-4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-(4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl)ethyl]quinoline-3-carbonitrile?
The canonical SMILES for 6-[(2S)-2-[1-(4-bromobutyl)triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;8-chloro-4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-(4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl)ethyl]quinoline-3-carbonitrile is Cc1nc(F)ccc1[C@H](Cc1cc(Cl)c2ncc(C#N)c(NCC(C)(C)C)c2c1)c1cn(CCCCBr)nn1.Cc1nc(F)ccc1[C@H](Cc1cc(Cl)c2ncc(C#N)c(NCC(C)(C)C)c2c1)c1nnn2c1CCCC2.
What is the InChIKey of 6-[(2S)-2-[1-(4-bromobutyl)triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;8-chloro-4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-(4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl)ethyl]quinoline-3-carbonitrile?
The InChIKey is BWAQLLIELTWKRJ-RANJIIOLSA-N. The full InChI is InChI=1S/C29H32BrClFN7.C29H31ClFN7/c1-18-21(7-8-26(32)36-18)22(25-16-39(38-37-25)10-6-5-9-30)11-19-12-23-27(35-17-29(2,3)4)20(14-33)15-34-28(23)24(31)13-19;1-17-20(8-9-25(31)35-17)21(28-24-7-5-6-10-38(24)37-36-28)11-18-12-22-26(34-16-29(2,3)4)19(14-32)15-33-27(22)23(30)13-18/h7-8,12-13,15-16,22H,5-6,9-11,17H2,1-4H3,(H,34,35);8-9,12-13,15,21H,5-7,10-11,16H2,1-4H3,(H,33,34)/t22-;21-/m00/s1.
What are the key properties of 6-[(2S)-2-[1-(4-bromobutyl)triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;8-chloro-4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-(4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl)ethyl]quinoline-3-carbonitrile?
6-[(2S)-2-[1-(4-bromobutyl)triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;8-chloro-4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-(4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl)ethyl]quinoline-3-carbonitrile has a molecular weight of 1145.05 g/mol, XLogP of 13.56, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-[1-(4-bromobutyl)triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;8-chloro-4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-(4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl)ethyl]quinoline-3-carbonitrile is sourced from PubChem (CID 157479870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).