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

C45H39Cl2FN10O — CID 175086127

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;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;quinoline-3-carbonitrile (PubChem CID 175086127) has the molecular formula C45H39Cl2FN10O and a molecular weight of 825.78 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;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;quinoline-3-carbonitrile
• PubChem CID: 175086127
• Molecular Formula: C45H39Cl2FN10O
• Molecular Weight: 825.78 g/mol
• Exact Mass: 824.27
• 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;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.N#Cc1cnc2ccccc2c1
• InChI: InChI=1S/C35H33Cl2FN8O.C10H6N2/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;11-6-8-5-9-3-1-2-4-10(9)12-7-8/h4-8,13-16,18-20,26,33,42H,9-12H2,1-3H3,(H,40,41);1-5,7H
• InChIKey: AGJMYANRDFGFQZ-UHFFFAOYSA-N
• XLogP: 10.44
• TPSA: 148.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.78
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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;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;quinoline-3-carbonitrile (CID 175086127) 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;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;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;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.N#Cc1cnc2ccccc2c1.

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;quinoline-3-carbonitrile?

The InChIKey is AGJMYANRDFGFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33Cl2FN8O.C10H6N2/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;11-6-8-5-9-3-1-2-4-10(9)12-7-8/h4-8,13-16,18-20,26,33,42H,9-12H2,1-3H3,(H,40,41);1-5,7H.

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;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;quinoline-3-carbonitrile has a molecular weight of 825.78 g/mol, XLogP of 10.44, 8 rotatable bonds, 2 hydrogen bond donors, and 11 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;quinoline-3-carbonitrile is sourced from PubChem (CID 175086127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).