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

C39H42Cl2FN9O — CID 158447258

IUPAC6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[2-(oxetan-3-yl)-1,3-dihydroisoindol-4-yl]methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
SMILESCC(C)(C)N1CCC(N2C=C([C@@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)c3cccc4c3CN(C3COC3)C4)NN2)CC1
InChIInChI=1S/C39H42Cl2FN9O/c1-39(2,3)50-11-9-27(10-12-50)51-20-35(47-48-51)38(29-6-4-5-23-18-49(19-31(23)29)28-21-52-22-28)46-26-13-30-36(45-25-7-8-34(42)32(40)14-25)24(16-43)17-44-37(30)33(41)15-26/h4-8,13-15,17,20,27-28,38,46-48H,9-12,18-19,21-22H2,1-3H3,(H,44,45)/t38-/m0/s1
InChIKeyHDNSKXKBKNEQEC-LHEWISCISA-N
MW742.73 g/mol
LogP7.59
Rot. Bonds8

About 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[2-(oxetan-3-yl)-1,3-dihydroisoindol-4-yl]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]-[2-(oxetan-3-yl)-1,3-dihydroisoindol-4-yl]methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile (PubChem CID 158447258) has the molecular formula C39H42Cl2FN9O and a molecular weight of 742.73 g/mol. Its IUPAC name is 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[2-(oxetan-3-yl)-1,3-dihydroisoindol-4-yl]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]-[2-(oxetan-3-yl)-1,3-dihydroisoindol-4-yl]methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
PubChem CID158447258
Molecular FormulaC39H42Cl2FN9O
Molecular Weight742.73 g/mol
Exact Mass741.29
IUPAC Name6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[2-(oxetan-3-yl)-1,3-dihydroisoindol-4-yl]methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
SMILESCC(C)(C)N1CCC(N2C=C([C@@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)c3cccc4c3CN(C3COC3)C4)NN2)CC1
InChIInChI=1S/C39H42Cl2FN9O/c1-39(2,3)50-11-9-27(10-12-50)51-20-35(47-48-51)38(29-6-4-5-23-18-49(19-31(23)29)28-21-52-22-28)46-26-13-30-36(45-25-7-8-34(42)32(40)14-25)24(16-43)17-44-37(30)33(41)15-26/h4-8,13-15,17,20,27-28,38,46-48H,9-12,18-19,21-22H2,1-3H3,(H,44,45)/t38-/m0/s1
InChIKeyHDNSKXKBKNEQEC-LHEWISCISA-N
XLogP7.59
TPSA103.75 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.73
LogP ≤ 57.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[2-(oxetan-3-yl)-1,3-dihydroisoindol-4-yl]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]-[2-(oxetan-3-yl)-1,3-dihydroisoindol-4-yl]methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile (CID 158447258) is 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[2-(oxetan-3-yl)-1,3-dihydroisoindol-4-yl]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]-[2-(oxetan-3-yl)-1,3-dihydroisoindol-4-yl]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]-[2-(oxetan-3-yl)-1,3-dihydroisoindol-4-yl]methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile is CC(C)(C)N1CCC(N2C=C([C@@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)c3cccc4c3CN(C3COC3)C4)NN2)CC1.
What is the InChIKey of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[2-(oxetan-3-yl)-1,3-dihydroisoindol-4-yl]methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?
The InChIKey is HDNSKXKBKNEQEC-LHEWISCISA-N. The full InChI is InChI=1S/C39H42Cl2FN9O/c1-39(2,3)50-11-9-27(10-12-50)51-20-35(47-48-51)38(29-6-4-5-23-18-49(19-31(23)29)28-21-52-22-28)46-26-13-30-36(45-25-7-8-34(42)32(40)14-25)24(16-43)17-44-37(30)33(41)15-26/h4-8,13-15,17,20,27-28,38,46-48H,9-12,18-19,21-22H2,1-3H3,(H,44,45)/t38-/m0/s1.
What are the key properties of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[2-(oxetan-3-yl)-1,3-dihydroisoindol-4-yl]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]-[2-(oxetan-3-yl)-1,3-dihydroisoindol-4-yl]methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile has a molecular weight of 742.73 g/mol, XLogP of 7.59, 8 rotatable bonds, 4 hydrogen bond donors, and 10 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]-[2-(oxetan-3-yl)-1,3-dihydroisoindol-4-yl]methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 158447258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).