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

C31H30ClFN8 — CID 134197239

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

6-[[(1-tert-butyltriazol-4-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-8-chloro-4-(1-phenylpropylamino)quinoline-3-carbonitrile (PubChem CID 134197239) has the molecular formula C31H30ClFN8 and a molecular weight of 570.09 g/mol. Its IUPAC name is 6-[[(1-tert-butyltriazol-4-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-8-chloro-4-(1-phenylpropylamino)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[[(1-tert-butyltriazol-4-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-8-chloro-4-(1-phenylpropylamino)quinoline-3-carbonitrile
• PubChem CID: 134197239
• Molecular Formula: C31H30ClFN8
• Molecular Weight: 570.09 g/mol
• Exact Mass: 569.23
• IUPAC Name: 6-[[(1-tert-butyltriazol-4-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-8-chloro-4-(1-phenylpropylamino)quinoline-3-carbonitrile
• SMILES: [2H]C(Nc1cc(Cl)c2ncc(C#N)c(NC(CC)c3ccccc3)c2c1)(c1ccc(F)nc1)c1cn(C(C)(C)C)nn1
• InChI: InChI=1S/C31H30ClFN8/c1-5-25(19-9-7-6-8-10-19)38-28-21(15-34)17-36-30-23(28)13-22(14-24(30)32)37-29(20-11-12-27(33)35-16-20)26-18-41(40-39-26)31(2,3)4/h6-14,16-18,25,29,37H,5H2,1-4H3,(H,36,38)/i29D
• InChIKey: TVNSEBAROGLNGJ-RQHRFERCSA-N
• XLogP: 7.41
• TPSA: 104.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.09
LogP ≤ 5	7.41
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 6-[[(1-tert-butyltriazol-4-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-8-chloro-4-(1-phenylpropylamino)quinoline-3-carbonitrile?

The IUPAC name of 6-[[(1-tert-butyltriazol-4-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-8-chloro-4-(1-phenylpropylamino)quinoline-3-carbonitrile (CID 134197239) is 6-[[(1-tert-butyltriazol-4-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-8-chloro-4-(1-phenylpropylamino)quinoline-3-carbonitrile.

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

The canonical SMILES for 6-[[(1-tert-butyltriazol-4-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-8-chloro-4-(1-phenylpropylamino)quinoline-3-carbonitrile is [2H]C(Nc1cc(Cl)c2ncc(C#N)c(NC(CC)c3ccccc3)c2c1)(c1ccc(F)nc1)c1cn(C(C)(C)C)nn1.

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

The InChIKey is TVNSEBAROGLNGJ-RQHRFERCSA-N. The full InChI is InChI=1S/C31H30ClFN8/c1-5-25(19-9-7-6-8-10-19)38-28-21(15-34)17-36-30-23(28)13-22(14-24(30)32)37-29(20-11-12-27(33)35-16-20)26-18-41(40-39-26)31(2,3)4/h6-14,16-18,25,29,37H,5H2,1-4H3,(H,36,38)/i29D.

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

6-[[(1-tert-butyltriazol-4-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-8-chloro-4-(1-phenylpropylamino)quinoline-3-carbonitrile has a molecular weight of 570.09 g/mol, XLogP of 7.41, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(1-tert-butyltriazol-4-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-8-chloro-4-(1-phenylpropylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 134197239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).