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

C44H38Cl2FIN10 — CID 175083683

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

6-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(3-iodophenyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile;quinoline-3-carbonitrile (PubChem CID 175083683) has the molecular formula C44H38Cl2FIN10 and a molecular weight of 923.67 g/mol. Its IUPAC name is 6-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(3-iodophenyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile;quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(3-iodophenyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile;quinoline-3-carbonitrile
• PubChem CID: 175083683
• Molecular Formula: C44H38Cl2FIN10
• Molecular Weight: 923.67 g/mol
• Exact Mass: 922.17
• IUPAC Name: 6-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(3-iodophenyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile;quinoline-3-carbonitrile
• SMILES: CC(C)(C)N1CCC(n2cc([C@@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)c3cccc(I)c3)nn2)CC1.N#Cc1cnc2ccccc2c1
• InChI: InChI=1S/C34H32Cl2FIN8.C10H6N2/c1-34(2,3)45-11-9-25(10-12-45)46-19-30(43-44-46)32(20-5-4-6-22(38)13-20)42-24-14-26-31(41-23-7-8-29(37)27(35)15-23)21(17-39)18-40-33(26)28(36)16-24;11-6-8-5-9-3-1-2-4-10(9)12-7-8/h4-8,13-16,18-19,25,32,42H,9-12H2,1-3H3,(H,40,41);1-5,7H/t32-;/m0./s1
• InChIKey: WYURCZRAUTXSGR-UCRKPPETSA-N
• XLogP: 11.24
• TPSA: 131.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.67
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(3-iodophenyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile;quinoline-3-carbonitrile (CID 175083683) is 6-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(3-iodophenyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile;quinoline-3-carbonitrile.

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

The canonical SMILES for 6-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(3-iodophenyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile;quinoline-3-carbonitrile is CC(C)(C)N1CCC(n2cc([C@@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)c3cccc(I)c3)nn2)CC1.N#Cc1cnc2ccccc2c1.

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

The InChIKey is WYURCZRAUTXSGR-UCRKPPETSA-N. The full InChI is InChI=1S/C34H32Cl2FIN8.C10H6N2/c1-34(2,3)45-11-9-25(10-12-45)46-19-30(43-44-46)32(20-5-4-6-22(38)13-20)42-24-14-26-31(41-23-7-8-29(37)27(35)15-23)21(17-39)18-40-33(26)28(36)16-24;11-6-8-5-9-3-1-2-4-10(9)12-7-8/h4-8,13-16,18-19,25,32,42H,9-12H2,1-3H3,(H,40,41);1-5,7H/t32-;/m0./s1.

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

6-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(3-iodophenyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile;quinoline-3-carbonitrile has a molecular weight of 923.67 g/mol, XLogP of 11.24, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(3-iodophenyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile;quinoline-3-carbonitrile is sourced from PubChem (CID 175083683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).