8-chloro-4-[(5,6-difluoro-3-pyridinyl)amino]-6-[[(2,6-difluoro-3-pyridinyl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile

C23H12ClF4N9 — CID 134196835

About 8-chloro-4-[(5,6-difluoro-3-pyridinyl)amino]-6-[[(2,6-difluoro-3-pyridinyl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile

8-chloro-4-[(5,6-difluoro-3-pyridinyl)amino]-6-[[(2,6-difluoro-3-pyridinyl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile (PubChem CID 134196835) has the molecular formula C23H12ClF4N9 and a molecular weight of 525.86 g/mol. Its IUPAC name is 8-chloro-4-[(5,6-difluoro-3-pyridinyl)amino]-6-[[(2,6-difluoro-3-pyridinyl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-[(5,6-difluoro-3-pyridinyl)amino]-6-[[(2,6-difluoro-3-pyridinyl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 134196835
• Molecular Formula: C23H12ClF4N9
• Molecular Weight: 525.86 g/mol
• Exact Mass: 525.08
• IUPAC Name: 8-chloro-4-[(5,6-difluoro-3-pyridinyl)amino]-6-[[(2,6-difluoro-3-pyridinyl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile
• SMILES: N#Cc1cnc2c(Cl)cc(NC(c3cn[nH]n3)c3ccc(F)nc3F)cc2c1Nc1cnc(F)c(F)c1
• InChI: InChI=1S/C23H12ClF4N9/c24-15-4-11(33-21(17-9-32-37-36-17)13-1-2-18(26)35-22(13)27)3-14-19(10(6-29)7-30-20(14)15)34-12-5-16(25)23(28)31-8-12/h1-5,7-9,21,33H,(H,30,34)(H,32,36,37)
• InChIKey: PWJAIGKHBUASGC-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 128.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.86
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-[(5,6-difluoro-3-pyridinyl)amino]-6-[[(2,6-difluoro-3-pyridinyl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-4-[(5,6-difluoro-3-pyridinyl)amino]-6-[[(2,6-difluoro-3-pyridinyl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile (CID 134196835) is 8-chloro-4-[(5,6-difluoro-3-pyridinyl)amino]-6-[[(2,6-difluoro-3-pyridinyl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-4-[(5,6-difluoro-3-pyridinyl)amino]-6-[[(2,6-difluoro-3-pyridinyl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-4-[(5,6-difluoro-3-pyridinyl)amino]-6-[[(2,6-difluoro-3-pyridinyl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile is N#Cc1cnc2c(Cl)cc(NC(c3cn[nH]n3)c3ccc(F)nc3F)cc2c1Nc1cnc(F)c(F)c1.

What is the InChIKey of 8-chloro-4-[(5,6-difluoro-3-pyridinyl)amino]-6-[[(2,6-difluoro-3-pyridinyl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile?

The InChIKey is PWJAIGKHBUASGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12ClF4N9/c24-15-4-11(33-21(17-9-32-37-36-17)13-1-2-18(26)35-22(13)27)3-14-19(10(6-29)7-30-20(14)15)34-12-5-16(25)23(28)31-8-12/h1-5,7-9,21,33H,(H,30,34)(H,32,36,37).

What are the key properties of 8-chloro-4-[(5,6-difluoro-3-pyridinyl)amino]-6-[[(2,6-difluoro-3-pyridinyl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile?

8-chloro-4-[(5,6-difluoro-3-pyridinyl)amino]-6-[[(2,6-difluoro-3-pyridinyl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile has a molecular weight of 525.86 g/mol, XLogP of 5.17, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-[(5,6-difluoro-3-pyridinyl)amino]-6-[[(2,6-difluoro-3-pyridinyl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134196835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).