6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-[1-[(3R)-pyrrolidin-3-yl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile

C29H22Cl2F2N8 — CID 155314809

About 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-[1-[(3R)-pyrrolidin-3-yl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile

6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-[1-[(3R)-pyrrolidin-3-yl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile (PubChem CID 155314809) has the molecular formula C29H22Cl2F2N8 and a molecular weight of 591.45 g/mol. Its IUPAC name is 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-[1-[(3R)-pyrrolidin-3-yl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-[1-[(3R)-pyrrolidin-3-yl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 155314809
• Molecular Formula: C29H22Cl2F2N8
• Molecular Weight: 591.45 g/mol
• Exact Mass: 590.13
• IUPAC Name: 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-[1-[(3R)-pyrrolidin-3-yl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
• SMILES: N#Cc1cnc2c(NC(c3ccc(F)cc3)c3cn([C@@H]4CCNC4)nn3)cc(Cl)cc2c1Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C29H22Cl2F2N8/c30-18-9-22-27(37-20-5-6-24(33)23(31)11-20)17(12-34)13-36-29(22)25(10-18)38-28(16-1-3-19(32)4-2-16)26-15-41(40-39-26)21-7-8-35-14-21/h1-6,9-11,13,15,21,28,35,38H,7-8,14H2,(H,36,37)/t21-,28?/m1/s1
• InChIKey: WQTVWKBQVGUARW-IHKRANBOSA-N
• XLogP: 6.76
• TPSA: 103.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.45
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-[1-[(3R)-pyrrolidin-3-yl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile (CID 155314809) is 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-[1-[(3R)-pyrrolidin-3-yl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile.

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

The canonical SMILES for 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-[1-[(3R)-pyrrolidin-3-yl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile is N#Cc1cnc2c(NC(c3ccc(F)cc3)c3cn([C@@H]4CCNC4)nn3)cc(Cl)cc2c1Nc1ccc(F)c(Cl)c1.

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

The InChIKey is WQTVWKBQVGUARW-IHKRANBOSA-N. The full InChI is InChI=1S/C29H22Cl2F2N8/c30-18-9-22-27(37-20-5-6-24(33)23(31)11-20)17(12-34)13-36-29(22)25(10-18)38-28(16-1-3-19(32)4-2-16)26-15-41(40-39-26)21-7-8-35-14-21/h1-6,9-11,13,15,21,28,35,38H,7-8,14H2,(H,36,37)/t21-,28?/m1/s1.

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

6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-[1-[(3R)-pyrrolidin-3-yl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile has a molecular weight of 591.45 g/mol, XLogP of 6.76, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-[1-[(3R)-pyrrolidin-3-yl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 155314809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).