8-chloro-4-[(4-cyano-1-phenylbutyl)amino]-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile

C33H30ClFN8 — CID 140819449

About 8-chloro-4-[(4-cyano-1-phenylbutyl)amino]-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile

8-chloro-4-[(4-cyano-1-phenylbutyl)amino]-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile (PubChem CID 140819449) has the molecular formula C33H30ClFN8 and a molecular weight of 594.12 g/mol. Its IUPAC name is 8-chloro-4-[(4-cyano-1-phenylbutyl)amino]-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-[(4-cyano-1-phenylbutyl)amino]-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 140819449
• Molecular Formula: C33H30ClFN8
• Molecular Weight: 594.12 g/mol
• Exact Mass: 593.23
• IUPAC Name: 8-chloro-4-[(4-cyano-1-phenylbutyl)amino]-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile
• SMILES: [2H]C(Nc1cc(Cl)c2ncc(C#N)c(NC(CCCC#N)c3ccccc3)c2c1)(C1=CN(C2CC2)NN1)c1ccc(F)cc1
• InChI: InChI=1S/C33H30ClFN8/c34-28-17-25(39-32(22-9-11-24(35)12-10-22)30-20-43(42-41-30)26-13-14-26)16-27-31(23(18-37)19-38-33(27)28)40-29(8-4-5-15-36)21-6-2-1-3-7-21/h1-3,6-7,9-12,16-17,19-20,26,29,32,39,41-42H,4-5,8,13-14H2,(H,38,40)/i32D
• InChIKey: DMDOAHWNQFANLB-KTSDUPHDSA-N
• XLogP: 7.23
• TPSA: 111.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.12
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-[(4-cyano-1-phenylbutyl)amino]-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-4-[(4-cyano-1-phenylbutyl)amino]-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile (CID 140819449) is 8-chloro-4-[(4-cyano-1-phenylbutyl)amino]-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-4-[(4-cyano-1-phenylbutyl)amino]-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-4-[(4-cyano-1-phenylbutyl)amino]-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile is [2H]C(Nc1cc(Cl)c2ncc(C#N)c(NC(CCCC#N)c3ccccc3)c2c1)(C1=CN(C2CC2)NN1)c1ccc(F)cc1.

What is the InChIKey of 8-chloro-4-[(4-cyano-1-phenylbutyl)amino]-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile?

The InChIKey is DMDOAHWNQFANLB-KTSDUPHDSA-N. The full InChI is InChI=1S/C33H30ClFN8/c34-28-17-25(39-32(22-9-11-24(35)12-10-22)30-20-43(42-41-30)26-13-14-26)16-27-31(23(18-37)19-38-33(27)28)40-29(8-4-5-15-36)21-6-2-1-3-7-21/h1-3,6-7,9-12,16-17,19-20,26,29,32,39,41-42H,4-5,8,13-14H2,(H,38,40)/i32D.

What are the key properties of 8-chloro-4-[(4-cyano-1-phenylbutyl)amino]-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile?

8-chloro-4-[(4-cyano-1-phenylbutyl)amino]-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile has a molecular weight of 594.12 g/mol, XLogP of 7.23, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-[(4-cyano-1-phenylbutyl)amino]-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 140819449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).