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

C35H33Cl2FN8O — CID 138677027

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

6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(3-formylphenyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile (PubChem CID 138677027) has the molecular formula C35H33Cl2FN8O and a molecular weight of 671.61 g/mol. Its IUPAC name is 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(3-formylphenyl)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]-(3-formylphenyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
• PubChem CID: 138677027
• Molecular Formula: C35H33Cl2FN8O
• Molecular Weight: 671.61 g/mol
• Exact Mass: 670.21
• IUPAC Name: 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(3-formylphenyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
• SMILES: CC(C)(C)N1CCC(n2cc(C(Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)c3cccc(C=O)c3)nn2)CC1
• InChI: InChI=1S/C35H33Cl2FN8O/c1-35(2,3)45-11-9-26(10-12-45)46-19-31(43-44-46)33(22-6-4-5-21(13-22)20-47)42-25-14-27-32(41-24-7-8-30(38)28(36)15-24)23(17-39)18-40-34(27)29(37)16-25/h4-8,13-16,18-20,26,33,42H,9-12H2,1-3H3,(H,40,41)
• InChIKey: WRIMGDVJSLQQOO-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 111.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.61
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(3-formylphenyl)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]-(3-formylphenyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile (CID 138677027) is 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(3-formylphenyl)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]-(3-formylphenyl)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]-(3-formylphenyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile is CC(C)(C)N1CCC(n2cc(C(Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)c3cccc(C=O)c3)nn2)CC1.

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

The InChIKey is WRIMGDVJSLQQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33Cl2FN8O/c1-35(2,3)45-11-9-26(10-12-45)46-19-31(43-44-46)33(22-6-4-5-21(13-22)20-47)42-25-14-27-32(41-24-7-8-30(38)28(36)15-24)23(17-39)18-40-34(27)29(37)16-25/h4-8,13-16,18-20,26,33,42H,9-12H2,1-3H3,(H,40,41).

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

6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(3-formylphenyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile has a molecular weight of 671.61 g/mol, XLogP of 8.34, 8 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]-(3-formylphenyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 138677027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).