8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(3-oxo-1,2-dihydroisoindol-4-yl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile

C30H23Cl2FN8O — CID 134196817

About 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(3-oxo-1,2-dihydroisoindol-4-yl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile

8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(3-oxo-1,2-dihydroisoindol-4-yl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile (PubChem CID 134196817) has the molecular formula C30H23Cl2FN8O and a molecular weight of 601.47 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(3-oxo-1,2-dihydroisoindol-4-yl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(3-oxo-1,2-dihydroisoindol-4-yl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 134196817
• Molecular Formula: C30H23Cl2FN8O
• Molecular Weight: 601.47 g/mol
• Exact Mass: 600.14
• IUPAC Name: 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(3-oxo-1,2-dihydroisoindol-4-yl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile
• SMILES: CC(C)n1cc(C(Nc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)c2cccc3c2C(=O)NC3)nn1
• InChI: InChI=1S/C30H23Cl2FN8O/c1-15(2)41-14-25(39-40-41)29(20-5-3-4-16-12-36-30(42)26(16)20)38-19-8-21-27(37-18-6-7-24(33)22(31)9-18)17(11-34)13-35-28(21)23(32)10-19/h3-10,13-15,29,38H,12H2,1-2H3,(H,35,37)(H,36,42)
• InChIKey: KNRMUKGBWVDERR-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 120.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.47
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(3-oxo-1,2-dihydroisoindol-4-yl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(3-oxo-1,2-dihydroisoindol-4-yl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile (CID 134196817) is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(3-oxo-1,2-dihydroisoindol-4-yl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(3-oxo-1,2-dihydroisoindol-4-yl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(3-oxo-1,2-dihydroisoindol-4-yl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile is CC(C)n1cc(C(Nc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)c2cccc3c2C(=O)NC3)nn1.

What is the InChIKey of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(3-oxo-1,2-dihydroisoindol-4-yl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile?

The InChIKey is KNRMUKGBWVDERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23Cl2FN8O/c1-15(2)41-14-25(39-40-41)29(20-5-3-4-16-12-36-30(42)26(16)20)38-19-8-21-27(37-18-6-7-24(33)22(31)9-18)17(11-34)13-35-28(21)23(32)10-19/h3-10,13-15,29,38H,12H2,1-2H3,(H,35,37)(H,36,42).

What are the key properties of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(3-oxo-1,2-dihydroisoindol-4-yl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile?

8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(3-oxo-1,2-dihydroisoindol-4-yl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile has a molecular weight of 601.47 g/mol, XLogP of 6.91, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(3-oxo-1,2-dihydroisoindol-4-yl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134196817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).