tert-butyl 4-[5-[[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-(3-methyl-1,2-dihydrotriazol-5-yl)methyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate

C32H36Cl2FN11O2 — CID 134212200

IUPACtert-butyl 4-[5-[[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-(3-methyl-1,2-dihydrotriazol-5-yl)methyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate
SMILESCN1C=C(C(Nc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)C2=CN(C3CCN(C(=O)OC(C)(C)C)CC3)NN2)NN1
InChIInChI=1S/C32H36Cl2FN11O2/c1-32(2,3)48-31(47)45-9-7-21(8-10-45)46-17-27(41-43-46)30(26-16-44(4)42-40-26)39-20-11-22-28(38-19-5-6-25(35)23(33)12-19)18(14-36)15-37-29(22)24(34)13-20/h5-6,11-13,15-17,21,30,39-43H,7-10H2,1-4H3,(H,37,38)
InChIKeyGLTPPVSSFKZNFA-UHFFFAOYSA-N
MW696.62 g/mol
LogP5.44
Rot. Bonds7

About tert-butyl 4-[5-[[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-(3-methyl-1,2-dihydrotriazol-5-yl)methyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate

tert-butyl 4-[5-[[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-(3-methyl-1,2-dihydrotriazol-5-yl)methyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate (PubChem CID 134212200) has the molecular formula C32H36Cl2FN11O2 and a molecular weight of 696.62 g/mol. Its IUPAC name is tert-butyl 4-[5-[[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-(3-methyl-1,2-dihydrotriazol-5-yl)methyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-(3-methyl-1,2-dihydrotriazol-5-yl)methyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate
PubChem CID134212200
Molecular FormulaC32H36Cl2FN11O2
Molecular Weight696.62 g/mol
Exact Mass695.24
IUPAC Nametert-butyl 4-[5-[[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-(3-methyl-1,2-dihydrotriazol-5-yl)methyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate
SMILESCN1C=C(C(Nc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)C2=CN(C3CCN(C(=O)OC(C)(C)C)CC3)NN2)NN1
InChIInChI=1S/C32H36Cl2FN11O2/c1-32(2,3)48-31(47)45-9-7-21(8-10-45)46-17-27(41-43-46)30(26-16-44(4)42-40-26)39-20-11-22-28(38-19-5-6-25(35)23(33)12-19)18(14-36)15-37-29(22)24(34)13-20/h5-6,11-13,15-17,21,30,39-43H,7-10H2,1-4H3,(H,37,38)
InChIKeyGLTPPVSSFKZNFA-UHFFFAOYSA-N
XLogP5.44
TPSA144.88 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500696.62
LogP ≤ 55.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 4-[5-[[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-(3-methyl-1,2-dihydrotriazol-5-yl)methyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

8-Chloro-4-(3-chloro-4-fluorophenylamino)-6-((6-methylpyridin-2-yl)methylamino)quinoline-3-carbonitrile
CID 17759786
Substituted 6-aminoquinoline-3-carbonitrile, 33
CID 44143369
8-Chloro-4-(3-chloro-4-fluoroanilino)-6-(((1-(1-ethylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl)methyl)amino)quinoline-3-carbonitrile
CID 44143370
8-chloro-4-[(3-chloro-4-fluorophenyl)amino]-6-({[1-(1-propylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}amino)quinoline-3-carbonitrile
CID 44143371
Substituted 6-aminoquinoline-3-carbonitrile, 36
CID 44143372
2-({8-chloro-4-[(3-chloro-4-fluorophenyl)amino]-3-cyanoquinolin-6-yl}amino)-N-(pyridin-3-yl)acetamide
CID 17758465
8-chloro-4-(((R)-3-cyano-1-phenyl-propyl)amino)-6-(((S)-(1-cyclopropyl-1H-1,2,3-triazol-4-yl)(6-fluoro-2-methylpyridin-3-yl)methyl)amino)-quinoline-3-carbonitrile
CID 124181227
8-chloro-6-(((S)-(1-(1-(difluoromethyl)-cyclopropyl)-1H-1,2,3-triazol-4-yl)(6-fluoro-2-methylpyridin-3-yl)methyl)-amino)-4-(((R)-3,3-dimethyltetrahydro-2H-pyran-4-yl)amino)quinoline-3-carbonitrile
CID 124181346
(S)-8-chloro-4-((3-chloro-4-fluorophenyl)amino)-6-(((1-(1-ethylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl)(pyridin-3-yl)methyl)amino)-quinoline-3-carbonitrile
CID 134212180
(S)-1-(4-(((8-chloro-3-cyano-4-(neopentylamino)quinolin-6-yl)amino)(6-fluoro-2-methylpyridin-3-yl)methyl)-1H-1,2,3-triazol-1-yl)cyclobutane-1-carboxamide
CID 134212237
bi(cyclopropan)]-1-yl)-1H-1,2,3-triazol-4-yl)(6-fluoro-2-methylpyridin-3-yl)methyl)amino)-8-chloro-4-(((R)-3,3-dimethyltetrahydro-2H-pyran-4-yl)amino)quinoline-3-carbonitrile
CID 134212315
(S)-8-chloro-6-(((1-cyclopropyl-1H-1,2,3-triazol-4-yl)(2-fluoropyridin-3-yl)methyl-d)amino)-4-(neopentyl-amino)quinoline-3-carbonitrile
CID 162370504

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-(3-methyl-1,2-dihydrotriazol-5-yl)methyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-(3-methyl-1,2-dihydrotriazol-5-yl)methyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate (CID 134212200) is tert-butyl 4-[5-[[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-(3-methyl-1,2-dihydrotriazol-5-yl)methyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-(3-methyl-1,2-dihydrotriazol-5-yl)methyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-(3-methyl-1,2-dihydrotriazol-5-yl)methyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate is CN1C=C(C(Nc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)C2=CN(C3CCN(C(=O)OC(C)(C)C)CC3)NN2)NN1.
What is the InChIKey of tert-butyl 4-[5-[[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-(3-methyl-1,2-dihydrotriazol-5-yl)methyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate?
The InChIKey is GLTPPVSSFKZNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Cl2FN11O2/c1-32(2,3)48-31(47)45-9-7-21(8-10-45)46-17-27(41-43-46)30(26-16-44(4)42-40-26)39-20-11-22-28(38-19-5-6-25(35)23(33)12-19)18(14-36)15-37-29(22)24(34)13-20/h5-6,11-13,15-17,21,30,39-43H,7-10H2,1-4H3,(H,37,38).
What are the key properties of tert-butyl 4-[5-[[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-(3-methyl-1,2-dihydrotriazol-5-yl)methyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-[[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-(3-methyl-1,2-dihydrotriazol-5-yl)methyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate has a molecular weight of 696.62 g/mol, XLogP of 5.44, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-(3-methyl-1,2-dihydrotriazol-5-yl)methyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 134212200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).