8-chloro-6-[[(R)-(2-chlorophenyl)-(1-cyclopropyltriazol-4-yl)-deuteriomethyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile

C28H18Cl4FN7 — CID 158607913

About 8-chloro-6-[[(R)-(2-chlorophenyl)-(1-cyclopropyltriazol-4-yl)-deuteriomethyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile

8-chloro-6-[[(R)-(2-chlorophenyl)-(1-cyclopropyltriazol-4-yl)-deuteriomethyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile (PubChem CID 158607913) has the molecular formula C28H18Cl4FN7 and a molecular weight of 614.32 g/mol. Its IUPAC name is 8-chloro-6-[[(R)-(2-chlorophenyl)-(1-cyclopropyltriazol-4-yl)-deuteriomethyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-[[(R)-(2-chlorophenyl)-(1-cyclopropyltriazol-4-yl)-deuteriomethyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile
• PubChem CID: 158607913
• Molecular Formula: C28H18Cl4FN7
• Molecular Weight: 614.32 g/mol
• Exact Mass: 612.04
• IUPAC Name: 8-chloro-6-[[(R)-(2-chlorophenyl)-(1-cyclopropyltriazol-4-yl)-deuteriomethyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile
• SMILES: [2H][C@](Nc1cc(Cl)c2ncc(C#N)c(Nc3ccc(Cl)c(Cl)c3F)c2c1)(c1cn(C2CC2)nn1)c1ccccc1Cl
• InChI: InChI=1S/C28H18Cl4FN7/c29-19-4-2-1-3-17(19)28(23-13-40(39-38-23)16-5-6-16)36-15-9-18-26(14(11-34)12-35-27(18)21(31)10-15)37-22-8-7-20(30)24(32)25(22)33/h1-4,7-10,12-13,16,28,36H,5-6H2,(H,35,37)/t28-/m1/s1/i28D
• InChIKey: HWLRRJAZPRMUHG-DEWIBURFSA-N
• XLogP: 8.73
• TPSA: 91.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.32
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[(R)-(2-chlorophenyl)-(1-cyclopropyltriazol-4-yl)-deuteriomethyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-6-[[(R)-(2-chlorophenyl)-(1-cyclopropyltriazol-4-yl)-deuteriomethyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile (CID 158607913) is 8-chloro-6-[[(R)-(2-chlorophenyl)-(1-cyclopropyltriazol-4-yl)-deuteriomethyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-6-[[(R)-(2-chlorophenyl)-(1-cyclopropyltriazol-4-yl)-deuteriomethyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-6-[[(R)-(2-chlorophenyl)-(1-cyclopropyltriazol-4-yl)-deuteriomethyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile is [2H][C@](Nc1cc(Cl)c2ncc(C#N)c(Nc3ccc(Cl)c(Cl)c3F)c2c1)(c1cn(C2CC2)nn1)c1ccccc1Cl.

What is the InChIKey of 8-chloro-6-[[(R)-(2-chlorophenyl)-(1-cyclopropyltriazol-4-yl)-deuteriomethyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile?

The InChIKey is HWLRRJAZPRMUHG-DEWIBURFSA-N. The full InChI is InChI=1S/C28H18Cl4FN7/c29-19-4-2-1-3-17(19)28(23-13-40(39-38-23)16-5-6-16)36-15-9-18-26(14(11-34)12-35-27(18)21(31)10-15)37-22-8-7-20(30)24(32)25(22)33/h1-4,7-10,12-13,16,28,36H,5-6H2,(H,35,37)/t28-/m1/s1/i28D.

What are the key properties of 8-chloro-6-[[(R)-(2-chlorophenyl)-(1-cyclopropyltriazol-4-yl)-deuteriomethyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile?

8-chloro-6-[[(R)-(2-chlorophenyl)-(1-cyclopropyltriazol-4-yl)-deuteriomethyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile has a molecular weight of 614.32 g/mol, XLogP of 8.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-[[(R)-(2-chlorophenyl)-(1-cyclopropyltriazol-4-yl)-deuteriomethyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 158607913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).