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

C25H21Cl2FN8O — CID 134212145

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

8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-1,3-oxazol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile (PubChem CID 134212145) has the molecular formula C25H21Cl2FN8O and a molecular weight of 539.40 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-1,3-oxazol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-1,3-oxazol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 134212145
• Molecular Formula: C25H21Cl2FN8O
• Molecular Weight: 539.40 g/mol
• Exact Mass: 538.12
• IUPAC Name: 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-1,3-oxazol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile
• SMILES: CC(C)N1C=C([C@@H](Nc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)c2cocn2)NN1
• InChI: InChI=1S/C25H21Cl2FN8O/c1-13(2)36-10-21(34-35-36)25(22-11-37-12-31-22)33-16-5-17-23(32-15-3-4-20(28)18(26)6-15)14(8-29)9-30-24(17)19(27)7-16/h3-7,9-13,25,33-35H,1-2H3,(H,30,32)/t25-/m1/s1
• InChIKey: DKPZRGWFHTZYPF-RUZDIDTESA-N
• XLogP: 6.01
• TPSA: 114.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.40
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-1,3-oxazol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile (CID 134212145) is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-1,3-oxazol-4-yl-(3-propan-2-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)-1,3-oxazol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile?

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

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

The InChIKey is DKPZRGWFHTZYPF-RUZDIDTESA-N. The full InChI is InChI=1S/C25H21Cl2FN8O/c1-13(2)36-10-21(34-35-36)25(22-11-37-12-31-22)33-16-5-17-23(32-15-3-4-20(28)18(26)6-15)14(8-29)9-30-24(17)19(27)7-16/h3-7,9-13,25,33-35H,1-2H3,(H,30,32)/t25-/m1/s1.

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

8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-1,3-oxazol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile has a molecular weight of 539.40 g/mol, XLogP of 6.01, 7 rotatable bonds, 4 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)-1,3-oxazol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134212145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).