6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(6-chloro-4-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile

C34H33Cl3FN9 — CID 134196146

About 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(6-chloro-4-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile

6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(6-chloro-4-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile (PubChem CID 134196146) has the molecular formula C34H33Cl3FN9 and a molecular weight of 693.06 g/mol. Its IUPAC name is 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(6-chloro-4-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(6-chloro-4-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
• PubChem CID: 134196146
• Molecular Formula: C34H33Cl3FN9
• Molecular Weight: 693.06 g/mol
• Exact Mass: 691.19
• IUPAC Name: 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(6-chloro-4-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
• SMILES: Cc1cc(Cl)ncc1C(Nc1cc(Cl)c2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1)c1cn(C2CCN(C(C)(C)C)CC2)nn1
• InChI: InChI=1S/C34H33Cl3FN9/c1-19-11-30(37)40-17-25(19)33(29-18-47(45-44-29)23-7-9-46(10-8-23)34(2,3)4)43-22-12-24-31(42-21-5-6-28(38)26(35)13-21)20(15-39)16-41-32(24)27(36)14-22/h5-6,11-14,16-18,23,33,43H,7-10H2,1-4H3,(H,41,42)
• InChIKey: XCBZCROGLUGZML-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 107.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.06
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(6-chloro-4-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?

The IUPAC name of 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(6-chloro-4-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile (CID 134196146) is 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(6-chloro-4-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile.

What is the SMILES notation for 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(6-chloro-4-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?

The canonical SMILES for 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(6-chloro-4-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile is Cc1cc(Cl)ncc1C(Nc1cc(Cl)c2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1)c1cn(C2CCN(C(C)(C)C)CC2)nn1.

What is the InChIKey of 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(6-chloro-4-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?

The InChIKey is XCBZCROGLUGZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33Cl3FN9/c1-19-11-30(37)40-17-25(19)33(29-18-47(45-44-29)23-7-9-46(10-8-23)34(2,3)4)43-22-12-24-31(42-21-5-6-28(38)26(35)13-21)20(15-39)16-41-32(24)27(36)14-22/h5-6,11-14,16-18,23,33,43H,7-10H2,1-4H3,(H,41,42).

What are the key properties of 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(6-chloro-4-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?

6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(6-chloro-4-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile has a molecular weight of 693.06 g/mol, XLogP of 8.88, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(6-chloro-4-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 134196146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).