8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[(2-fluoro-2-methylpropyl)amino]quinoline-3-carbonitrile

C26H24ClF2N7 — CID 158055946

About 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[(2-fluoro-2-methylpropyl)amino]quinoline-3-carbonitrile

8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[(2-fluoro-2-methylpropyl)amino]quinoline-3-carbonitrile (PubChem CID 158055946) has the molecular formula C26H24ClF2N7 and a molecular weight of 508.98 g/mol. Its IUPAC name is 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[(2-fluoro-2-methylpropyl)amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[(2-fluoro-2-methylpropyl)amino]quinoline-3-carbonitrile
• PubChem CID: 158055946
• Molecular Formula: C26H24ClF2N7
• Molecular Weight: 508.98 g/mol
• Exact Mass: 508.18
• IUPAC Name: 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[(2-fluoro-2-methylpropyl)amino]quinoline-3-carbonitrile
• SMILES: [2H][C@@](Nc1cc(Cl)c2ncc(C#N)c(NCC(C)(C)F)c2c1)(c1ccc(F)cc1)c1cn(C2CC2)nn1
• InChI: InChI=1S/C26H24ClF2N7/c1-26(2,29)14-32-23-16(11-30)12-31-25-20(23)9-18(10-21(25)27)33-24(15-3-5-17(28)6-4-15)22-13-36(35-34-22)19-7-8-19/h3-6,9-10,12-13,19,24,33H,7-8,14H2,1-2H3,(H,31,32)/t24-/m1/s1/i24D
• InChIKey: FKBBSDXOHSHBCQ-VNFZBKMJSA-N
• XLogP: 6.19
• TPSA: 91.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.98
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[(2-fluoro-2-methylpropyl)amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[(2-fluoro-2-methylpropyl)amino]quinoline-3-carbonitrile (CID 158055946) is 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[(2-fluoro-2-methylpropyl)amino]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[(2-fluoro-2-methylpropyl)amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[(2-fluoro-2-methylpropyl)amino]quinoline-3-carbonitrile is [2H][C@@](Nc1cc(Cl)c2ncc(C#N)c(NCC(C)(C)F)c2c1)(c1ccc(F)cc1)c1cn(C2CC2)nn1.

What is the InChIKey of 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[(2-fluoro-2-methylpropyl)amino]quinoline-3-carbonitrile?

The InChIKey is FKBBSDXOHSHBCQ-VNFZBKMJSA-N. The full InChI is InChI=1S/C26H24ClF2N7/c1-26(2,29)14-32-23-16(11-30)12-31-25-20(23)9-18(10-21(25)27)33-24(15-3-5-17(28)6-4-15)22-13-36(35-34-22)19-7-8-19/h3-6,9-10,12-13,19,24,33H,7-8,14H2,1-2H3,(H,31,32)/t24-/m1/s1/i24D.

What are the key properties of 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[(2-fluoro-2-methylpropyl)amino]quinoline-3-carbonitrile?

8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[(2-fluoro-2-methylpropyl)amino]quinoline-3-carbonitrile has a molecular weight of 508.98 g/mol, XLogP of 6.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[(2-fluoro-2-methylpropyl)amino]quinoline-3-carbonitrile is sourced from PubChem (CID 158055946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).