benzyl (3R)-3-[4-[[[6-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-8-yl]amino]-(4-fluorophenyl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate

C37H28Cl2F2N8O2 — CID 155314905

IUPACbenzyl (3R)-3-[4-[[[6-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-8-yl]amino]-(4-fluorophenyl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate
SMILESN#Cc1cnc2c(NC(c3ccc(F)cc3)c3cn([C@@H]4CCN(C(=O)OCc5ccccc5)C4)nn3)cc(Cl)cc2c1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C37H28Cl2F2N8O2/c38-25-14-29-34(44-27-10-11-31(41)30(39)16-27)24(17-42)18-43-36(29)32(15-25)45-35(23-6-8-26(40)9-7-23)33-20-49(47-46-33)28-12-13-48(19-28)37(50)51-21-22-4-2-1-3-5-22/h1-11,14-16,18,20,28,35,45H,12-13,19,21H2,(H,43,44)/t28-,35?/m1/s1
InChIKeyFCKTWOTVPJGDBT-SEZSJYDQSA-N
MW725.59 g/mol
LogP8.81
Rot. Bonds9

About benzyl (3R)-3-[4-[[[6-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-8-yl]amino]-(4-fluorophenyl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate

benzyl (3R)-3-[4-[[[6-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-8-yl]amino]-(4-fluorophenyl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 155314905) has the molecular formula C37H28Cl2F2N8O2 and a molecular weight of 725.59 g/mol. Its IUPAC name is benzyl (3R)-3-[4-[[[6-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-8-yl]amino]-(4-fluorophenyl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-[4-[[[6-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-8-yl]amino]-(4-fluorophenyl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate
PubChem CID155314905
Molecular FormulaC37H28Cl2F2N8O2
Molecular Weight725.59 g/mol
Exact Mass724.17
IUPAC Namebenzyl (3R)-3-[4-[[[6-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-8-yl]amino]-(4-fluorophenyl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate
SMILESN#Cc1cnc2c(NC(c3ccc(F)cc3)c3cn([C@@H]4CCN(C(=O)OCc5ccccc5)C4)nn3)cc(Cl)cc2c1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C37H28Cl2F2N8O2/c38-25-14-29-34(44-27-10-11-31(41)30(39)16-27)24(17-42)18-43-36(29)32(15-25)45-35(23-6-8-26(40)9-7-23)33-20-49(47-46-33)28-12-13-48(19-28)37(50)51-21-22-4-2-1-3-5-22/h1-11,14-16,18,20,28,35,45H,12-13,19,21H2,(H,43,44)/t28-,35?/m1/s1
InChIKeyFCKTWOTVPJGDBT-SEZSJYDQSA-N
XLogP8.81
TPSA120.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.59
LogP ≤ 58.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze benzyl (3R)-3-[4-[[[6-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-8-yl]amino]-(4-fluorophenyl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 3-[4-[[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-(4-chlorophenyl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate
CID 138709148
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-4-(3-chloro-4-fluoroanilino)-8-[[(4-chlorophenyl)-[1-[(3S)-1-ethylpyrrolidin-3-yl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
CID 155314849
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
8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[3-(hydroxymethyl)phenyl]methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
CID 155314858
8-[[[1-(azetidin-3-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
CID 155314311
8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
CID 155314783
methyl 3-[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[[6-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-8-yl]amino]methyl]benzoate
CID 155314928
8-[[(S)-(3-acetylphenyl)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
CID 155314511
6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[1-[(3R,4R)-3-hydroxy-1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]-phenylmethyl]amino]quinoline-3-carbonitrile
CID 155314346
6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(1-piperidin-4-yltriazol-4-yl)-[4-(trifluoromethoxy)phenyl]methyl]amino]quinoline-3-carbonitrile
CID 155314821

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[4-[[[6-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-8-yl]amino]-(4-fluorophenyl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3R)-3-[4-[[[6-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-8-yl]amino]-(4-fluorophenyl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate (CID 155314905) is benzyl (3R)-3-[4-[[[6-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-8-yl]amino]-(4-fluorophenyl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-[4-[[[6-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-8-yl]amino]-(4-fluorophenyl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-[4-[[[6-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-8-yl]amino]-(4-fluorophenyl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate is N#Cc1cnc2c(NC(c3ccc(F)cc3)c3cn([C@@H]4CCN(C(=O)OCc5ccccc5)C4)nn3)cc(Cl)cc2c1Nc1ccc(F)c(Cl)c1.
What is the InChIKey of benzyl (3R)-3-[4-[[[6-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-8-yl]amino]-(4-fluorophenyl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is FCKTWOTVPJGDBT-SEZSJYDQSA-N. The full InChI is InChI=1S/C37H28Cl2F2N8O2/c38-25-14-29-34(44-27-10-11-31(41)30(39)16-27)24(17-42)18-43-36(29)32(15-25)45-35(23-6-8-26(40)9-7-23)33-20-49(47-46-33)28-12-13-48(19-28)37(50)51-21-22-4-2-1-3-5-22/h1-11,14-16,18,20,28,35,45H,12-13,19,21H2,(H,43,44)/t28-,35?/m1/s1.
What are the key properties of benzyl (3R)-3-[4-[[[6-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-8-yl]amino]-(4-fluorophenyl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate?
benzyl (3R)-3-[4-[[[6-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-8-yl]amino]-(4-fluorophenyl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 725.59 g/mol, XLogP of 8.81, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[4-[[[6-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-8-yl]amino]-(4-fluorophenyl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 155314905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).