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

C31H28ClFN8 — CID 134196111

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

8-chloro-6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(1-phenylpropylamino)quinoline-3-carbonitrile (PubChem CID 134196111) has the molecular formula C31H28ClFN8 and a molecular weight of 568.08 g/mol. Its IUPAC name is 8-chloro-6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(1-phenylpropylamino)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(1-phenylpropylamino)quinoline-3-carbonitrile
• PubChem CID: 134196111
• Molecular Formula: C31H28ClFN8
• Molecular Weight: 568.08 g/mol
• Exact Mass: 567.22
• IUPAC Name: 8-chloro-6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(1-phenylpropylamino)quinoline-3-carbonitrile
• SMILES: [2H]C(Nc1cc(Cl)c2ncc(C#N)c(NC(CC)c3ccccc3)c2c1)(c1cn(C2CC2)nn1)c1ccc(F)nc1C
• InChI: InChI=1S/C31H28ClFN8/c1-3-26(19-7-5-4-6-8-19)38-29-20(15-34)16-35-30-24(29)13-21(14-25(30)32)37-31(23-11-12-28(33)36-18(23)2)27-17-41(40-39-27)22-9-10-22/h4-8,11-14,16-17,22,26,31,37H,3,9-10H2,1-2H3,(H,35,38)/i31D
• InChIKey: IVMQYYWOJIWDFV-BTVGIEKFSA-N
• XLogP: 7.29
• TPSA: 104.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.08
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 8-chloro-6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(1-phenylpropylamino)quinoline-3-carbonitrile (CID 134196111) is 8-chloro-6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(1-phenylpropylamino)quinoline-3-carbonitrile.

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

The canonical SMILES for 8-chloro-6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(1-phenylpropylamino)quinoline-3-carbonitrile is [2H]C(Nc1cc(Cl)c2ncc(C#N)c(NC(CC)c3ccccc3)c2c1)(c1cn(C2CC2)nn1)c1ccc(F)nc1C.

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

The InChIKey is IVMQYYWOJIWDFV-BTVGIEKFSA-N. The full InChI is InChI=1S/C31H28ClFN8/c1-3-26(19-7-5-4-6-8-19)38-29-20(15-34)16-35-30-24(29)13-21(14-25(30)32)37-31(23-11-12-28(33)36-18(23)2)27-17-41(40-39-27)22-9-10-22/h4-8,11-14,16-17,22,26,31,37H,3,9-10H2,1-2H3,(H,35,38)/i31D.

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

8-chloro-6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(1-phenylpropylamino)quinoline-3-carbonitrile has a molecular weight of 568.08 g/mol, XLogP of 7.29, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(1-phenylpropylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 134196111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).