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

C26H23Cl2FN8O — CID 134212142

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

6-[[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(1,3-oxazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile (PubChem CID 134212142) has the molecular formula C26H23Cl2FN8O and a molecular weight of 553.43 g/mol. Its IUPAC name is 6-[[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(1,3-oxazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(1,3-oxazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
• PubChem CID: 134212142
• Molecular Formula: C26H23Cl2FN8O
• Molecular Weight: 553.43 g/mol
• Exact Mass: 552.14
• IUPAC Name: 6-[[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(1,3-oxazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
• SMILES: CC(C)(C)N1C=C([C@@H](Nc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)c2cocn2)NN1
• InChI: InChI=1S/C26H23Cl2FN8O/c1-26(2,3)37-11-21(35-36-37)25(22-12-38-13-32-22)34-16-6-17-23(33-15-4-5-20(29)18(27)7-15)14(9-30)10-31-24(17)19(28)8-16/h4-8,10-13,25,34-36H,1-3H3,(H,31,33)/t25-/m1/s1
• InChIKey: ABNRNBDSPMGJBS-RUZDIDTESA-N
• XLogP: 6.40
• TPSA: 114.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.43
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(1,3-oxazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?

The IUPAC name of 6-[[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(1,3-oxazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile (CID 134212142) is 6-[[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(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-tert-butyl-1,2-dihydrotriazol-5-yl)-(1,3-oxazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?

The canonical SMILES for 6-[[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(1,3-oxazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile is CC(C)(C)N1C=C([C@@H](Nc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)c2cocn2)NN1.

What is the InChIKey of 6-[[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(1,3-oxazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?

The InChIKey is ABNRNBDSPMGJBS-RUZDIDTESA-N. The full InChI is InChI=1S/C26H23Cl2FN8O/c1-26(2,3)37-11-21(35-36-37)25(22-12-38-13-32-22)34-16-6-17-23(33-15-4-5-20(29)18(27)7-15)14(9-30)10-31-24(17)19(28)8-16/h4-8,10-13,25,34-36H,1-3H3,(H,31,33)/t25-/m1/s1.

What are the key properties of 6-[[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(1,3-oxazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?

6-[[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(1,3-oxazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile has a molecular weight of 553.43 g/mol, XLogP of 6.40, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(1,3-oxazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 134212142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).