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

C33H36Cl2FN9O — CID 134212116

IUPAC6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
SMILESCc1nc([C@H](Nc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)C2=CN(C3CCN(C(C)(C)C)CC3)NN2)c(C)o1
InChIInChI=1S/C33H36Cl2FN9O/c1-18-29(39-19(2)46-18)32(28-17-45(43-42-28)23-8-10-44(11-9-23)33(3,4)5)41-22-12-24-30(40-21-6-7-27(36)25(34)13-21)20(15-37)16-38-31(24)26(35)14-22/h6-7,12-14,16-17,23,32,41-43H,8-11H2,1-5H3,(H,38,40)/t32-/m1/s1
InChIKeyBXSTXULVTRMCGD-JGCGQSQUSA-N
MW664.62 g/mol
LogP7.48
Rot. Bonds7

About 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-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]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile (PubChem CID 134212116) has the molecular formula C33H36Cl2FN9O and a molecular weight of 664.62 g/mol. Its IUPAC name is 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-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]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
PubChem CID134212116
Molecular FormulaC33H36Cl2FN9O
Molecular Weight664.62 g/mol
Exact Mass663.24
IUPAC Name6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
SMILESCc1nc([C@H](Nc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)C2=CN(C3CCN(C(C)(C)C)CC3)NN2)c(C)o1
InChIInChI=1S/C33H36Cl2FN9O/c1-18-29(39-19(2)46-18)32(28-17-45(43-42-28)23-8-10-44(11-9-23)33(3,4)5)41-22-12-24-30(40-21-6-7-27(36)25(34)13-21)20(15-37)16-38-31(24)26(35)14-22/h6-7,12-14,16-17,23,32,41-43H,8-11H2,1-5H3,(H,38,40)/t32-/m1/s1
InChIKeyBXSTXULVTRMCGD-JGCGQSQUSA-N
XLogP7.48
TPSA117.31 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.62
LogP ≤ 57.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-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]-(2,5-dimethyl-1,3-oxazol-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]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile (CID 134212116) is 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-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]-(2,5-dimethyl-1,3-oxazol-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]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile is Cc1nc([C@H](Nc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)C2=CN(C3CCN(C(C)(C)C)CC3)NN2)c(C)o1.
What is the InChIKey of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?
The InChIKey is BXSTXULVTRMCGD-JGCGQSQUSA-N. The full InChI is InChI=1S/C33H36Cl2FN9O/c1-18-29(39-19(2)46-18)32(28-17-45(43-42-28)23-8-10-44(11-9-23)33(3,4)5)41-22-12-24-30(40-21-6-7-27(36)25(34)13-21)20(15-37)16-38-31(24)26(35)14-22/h6-7,12-14,16-17,23,32,41-43H,8-11H2,1-5H3,(H,38,40)/t32-/m1/s1.
What are the key properties of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-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]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile has a molecular weight of 664.62 g/mol, XLogP of 7.48, 7 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]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 134212116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).