8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-pyridin-3-yl-[3-(2,2,6,6-tetramethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile

C33H34Cl2FN9 — CID 134212143

IUPAC8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-pyridin-3-yl-[3-(2,2,6,6-tetramethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
SMILESCC1(C)CC(N2C=C([C@@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)c3cccnc3)NN2)CC(C)(C)N1
InChIInChI=1S/C33H34Cl2FN9/c1-32(2)13-23(14-33(3,4)43-32)45-18-28(42-44-45)30(19-6-5-9-38-16-19)41-22-10-24-29(40-21-7-8-27(36)25(34)11-21)20(15-37)17-39-31(24)26(35)12-22/h5-12,16-18,23,30,41-44H,13-14H2,1-4H3,(H,39,40)/t30-/m0/s1
InChIKeyTXHVNPAQGSXSMK-PMERELPUSA-N
MW646.60 g/mol
LogP7.32
Rot. Bonds7

About 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-pyridin-3-yl-[3-(2,2,6,6-tetramethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile

8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-pyridin-3-yl-[3-(2,2,6,6-tetramethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile (PubChem CID 134212143) has the molecular formula C33H34Cl2FN9 and a molecular weight of 646.60 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-pyridin-3-yl-[3-(2,2,6,6-tetramethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-pyridin-3-yl-[3-(2,2,6,6-tetramethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
PubChem CID134212143
Molecular FormulaC33H34Cl2FN9
Molecular Weight646.60 g/mol
Exact Mass645.23
IUPAC Name8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-pyridin-3-yl-[3-(2,2,6,6-tetramethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
SMILESCC1(C)CC(N2C=C([C@@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)c3cccnc3)NN2)CC(C)(C)N1
InChIInChI=1S/C33H34Cl2FN9/c1-32(2)13-23(14-33(3,4)43-32)45-18-28(42-44-45)30(19-6-5-9-38-16-19)41-22-10-24-29(40-21-7-8-27(36)25(34)11-21)20(15-37)17-39-31(24)26(35)12-22/h5-12,16-18,23,30,41-44H,13-14H2,1-4H3,(H,39,40)/t30-/m0/s1
InChIKeyTXHVNPAQGSXSMK-PMERELPUSA-N
XLogP7.32
TPSA112.96 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.60
LogP ≤ 57.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-pyridin-3-yl-[3-(2,2,6,6-tetramethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]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 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-pyridin-3-yl-[3-(2,2,6,6-tetramethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-pyridin-3-yl-[3-(2,2,6,6-tetramethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile (CID 134212143) is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-pyridin-3-yl-[3-(2,2,6,6-tetramethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-pyridin-3-yl-[3-(2,2,6,6-tetramethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-pyridin-3-yl-[3-(2,2,6,6-tetramethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile is CC1(C)CC(N2C=C([C@@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)c3cccnc3)NN2)CC(C)(C)N1.
What is the InChIKey of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-pyridin-3-yl-[3-(2,2,6,6-tetramethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?
The InChIKey is TXHVNPAQGSXSMK-PMERELPUSA-N. The full InChI is InChI=1S/C33H34Cl2FN9/c1-32(2)13-23(14-33(3,4)43-32)45-18-28(42-44-45)30(19-6-5-9-38-16-19)41-22-10-24-29(40-21-7-8-27(36)25(34)11-21)20(15-37)17-39-31(24)26(35)12-22/h5-12,16-18,23,30,41-44H,13-14H2,1-4H3,(H,39,40)/t30-/m0/s1.
What are the key properties of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-pyridin-3-yl-[3-(2,2,6,6-tetramethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?
8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-pyridin-3-yl-[3-(2,2,6,6-tetramethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile has a molecular weight of 646.60 g/mol, XLogP of 7.32, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-pyridin-3-yl-[3-(2,2,6,6-tetramethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134212143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).