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

C36H35Cl2FN8O2 — CID 155314928

About 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

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 (PubChem CID 155314928) has the molecular formula C36H35Cl2FN8O2 and a molecular weight of 701.63 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 155314928
• Molecular Formula: C36H35Cl2FN8O2
• Molecular Weight: 701.63 g/mol
• Exact Mass: 700.22
• IUPAC Name: 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
• SMILES: COC(=O)c1cccc([C@H](Nc2cc(Cl)cc3c(Nc4ccc(F)c(Cl)c4)c(C#N)cnc23)c2cn(C3CCN(C(C)(C)C)CC3)nn2)c1
• InChI: InChI=1S/C36H35Cl2FN8O2/c1-36(2,3)46-12-10-26(11-13-46)47-20-31(44-45-47)33(21-6-5-7-22(14-21)35(48)49-4)43-30-16-24(37)15-27-32(23(18-40)19-41-34(27)30)42-25-8-9-29(39)28(38)17-25/h5-9,14-17,19-20,26,33,43H,10-13H2,1-4H3,(H,41,42)/t33-/m0/s1
• InChIKey: LGKHDIKLUPCJCO-XIFFEERXSA-N
• XLogP: 8.31
• TPSA: 120.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.63
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)c1cccc([C@H](Nc2cc(Cl)cc3c(Nc4ccc(F)c(Cl)c4)c(C#N)cnc23)c2cn(C3CCN(C(C)(C)C)CC3)nn2)c1.

What is the InChIKey of 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?

The InChIKey is LGKHDIKLUPCJCO-XIFFEERXSA-N. The full InChI is InChI=1S/C36H35Cl2FN8O2/c1-36(2,3)46-12-10-26(11-13-46)47-20-31(44-45-47)33(21-6-5-7-22(14-21)35(48)49-4)43-30-16-24(37)15-27-32(23(18-40)19-41-34(27)30)42-25-8-9-29(39)28(38)17-25/h5-9,14-17,19-20,26,33,43H,10-13H2,1-4H3,(H,41,42)/t33-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 701.63 g/mol, XLogP of 8.31, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 155314928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).