8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-1,3-oxazol-4-yl-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile

C31H30Cl2FN9O2 — CID 158690783

About 8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-1,3-oxazol-4-yl-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile

8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-1,3-oxazol-4-yl-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile (PubChem CID 158690783) has the molecular formula C31H30Cl2FN9O2 and a molecular weight of 650.55 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-1,3-oxazol-4-yl-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-1,3-oxazol-4-yl-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 158690783
• Molecular Formula: C31H30Cl2FN9O2
• Molecular Weight: 650.55 g/mol
• Exact Mass: 649.19
• IUPAC Name: 8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-1,3-oxazol-4-yl-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
• SMILES: Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C6COC6)CC5)NN4)c4cocn4)cc23)c(F)c1Cl
• InChI: InChI=1S/C31H30Cl2FN9O2/c1-17-2-3-24(28(34)27(17)33)39-29-18(10-35)11-36-30-22(29)8-19(9-23(30)32)38-31(26-15-45-16-37-26)25-12-43(41-40-25)20-4-6-42(7-5-20)21-13-44-14-21/h2-3,8-9,11-12,15-16,20-21,31,38,40-41H,4-7,13-14H2,1H3,(H,36,39)/t31-/m1/s1
• InChIKey: VCNCQTKJIVDMHV-WJOKGBTCSA-N
• XLogP: 5.78
• TPSA: 126.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	650.55
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-1,3-oxazol-4-yl-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile (CID 158690783) is 8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-1,3-oxazol-4-yl-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-1,3-oxazol-4-yl-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-1,3-oxazol-4-yl-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile is Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C6COC6)CC5)NN4)c4cocn4)cc23)c(F)c1Cl.

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

The InChIKey is VCNCQTKJIVDMHV-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H30Cl2FN9O2/c1-17-2-3-24(28(34)27(17)33)39-29-18(10-35)11-36-30-22(29)8-19(9-23(30)32)38-31(26-15-45-16-37-26)25-12-43(41-40-25)20-4-6-42(7-5-20)21-13-44-14-21/h2-3,8-9,11-12,15-16,20-21,31,38,40-41H,4-7,13-14H2,1H3,(H,36,39)/t31-/m1/s1.

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

8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-1,3-oxazol-4-yl-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile has a molecular weight of 650.55 g/mol, XLogP of 5.78, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-1,3-oxazol-4-yl-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 158690783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).