6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[3-(3-hydroxy-2,2-dimethylpropyl)phenyl]methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile

C39H45Cl2FN8O — CID 138709159

IUPAC6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[3-(3-hydroxy-2,2-dimethylpropyl)phenyl]methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
SMILESCC(C)(CO)Cc1cccc([C@H](Nc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)C2=CN(C3CCN(C(C)(C)C)CC3)NN2)c1
InChIInChI=1S/C39H45Cl2FN8O/c1-38(2,3)49-13-11-29(12-14-49)50-22-34(47-48-50)36(25-8-6-7-24(15-25)19-39(4,5)23-51)46-28-16-30-35(45-27-9-10-33(42)31(40)17-27)26(20-43)21-44-37(30)32(41)18-28/h6-10,15-18,21-22,29,36,46-48,51H,11-14,19,23H2,1-5H3,(H,44,45)/t36-/m0/s1
InChIKeyYVKGVLFKBNETRJ-BHVANESWSA-N
MW731.75 g/mol
LogP8.44
Rot. Bonds10

About 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[3-(3-hydroxy-2,2-dimethylpropyl)phenyl]methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile

6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[3-(3-hydroxy-2,2-dimethylpropyl)phenyl]methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile (PubChem CID 138709159) has the molecular formula C39H45Cl2FN8O and a molecular weight of 731.75 g/mol. Its IUPAC name is 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[3-(3-hydroxy-2,2-dimethylpropyl)phenyl]methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[3-(3-hydroxy-2,2-dimethylpropyl)phenyl]methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
PubChem CID138709159
Molecular FormulaC39H45Cl2FN8O
Molecular Weight731.75 g/mol
Exact Mass730.31
IUPAC Name6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[3-(3-hydroxy-2,2-dimethylpropyl)phenyl]methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
SMILESCC(C)(CO)Cc1cccc([C@H](Nc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)C2=CN(C3CCN(C(C)(C)C)CC3)NN2)c1
InChIInChI=1S/C39H45Cl2FN8O/c1-38(2,3)49-13-11-29(12-14-49)50-22-34(47-48-50)36(25-8-6-7-24(15-25)19-39(4,5)23-51)46-28-16-30-35(45-27-9-10-33(42)31(40)17-27)26(20-43)21-44-37(30)32(41)18-28/h6-10,15-18,21-22,29,36,46-48,51H,11-14,19,23H2,1-5H3,(H,44,45)/t36-/m0/s1
InChIKeyYVKGVLFKBNETRJ-BHVANESWSA-N
XLogP8.44
TPSA111.51 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.75
LogP ≤ 58.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[3-(3-hydroxy-2,2-dimethylpropyl)phenyl]methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[3-(3-hydroxy-2,2-dimethylpropyl)phenyl]methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?
The IUPAC name of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[3-(3-hydroxy-2,2-dimethylpropyl)phenyl]methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile (CID 138709159) is 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[3-(3-hydroxy-2,2-dimethylpropyl)phenyl]methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile.
What is the SMILES notation for 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[3-(3-hydroxy-2,2-dimethylpropyl)phenyl]methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?
The canonical SMILES for 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[3-(3-hydroxy-2,2-dimethylpropyl)phenyl]methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile is CC(C)(CO)Cc1cccc([C@H](Nc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)C2=CN(C3CCN(C(C)(C)C)CC3)NN2)c1.
What is the InChIKey of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[3-(3-hydroxy-2,2-dimethylpropyl)phenyl]methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?
The InChIKey is YVKGVLFKBNETRJ-BHVANESWSA-N. The full InChI is InChI=1S/C39H45Cl2FN8O/c1-38(2,3)49-13-11-29(12-14-49)50-22-34(47-48-50)36(25-8-6-7-24(15-25)19-39(4,5)23-51)46-28-16-30-35(45-27-9-10-33(42)31(40)17-27)26(20-43)21-44-37(30)32(41)18-28/h6-10,15-18,21-22,29,36,46-48,51H,11-14,19,23H2,1-5H3,(H,44,45)/t36-/m0/s1.
What are the key properties of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[3-(3-hydroxy-2,2-dimethylpropyl)phenyl]methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?
6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[3-(3-hydroxy-2,2-dimethylpropyl)phenyl]methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile has a molecular weight of 731.75 g/mol, XLogP of 8.44, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[3-(3-hydroxy-2,2-dimethylpropyl)phenyl]methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 138709159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).