8-chloro-4-[(5,6-difluoro-3-pyridinyl)amino]-6-[[(S)-2,3-dihydro-1H-isoindol-4-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile

C26H18ClF2N9 — CID 134196353

About 8-chloro-4-[(5,6-difluoro-3-pyridinyl)amino]-6-[[(S)-2,3-dihydro-1H-isoindol-4-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile

8-chloro-4-[(5,6-difluoro-3-pyridinyl)amino]-6-[[(S)-2,3-dihydro-1H-isoindol-4-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile (PubChem CID 134196353) has the molecular formula C26H18ClF2N9 and a molecular weight of 529.94 g/mol. Its IUPAC name is 8-chloro-4-[(5,6-difluoro-3-pyridinyl)amino]-6-[[(S)-2,3-dihydro-1H-isoindol-4-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-[(5,6-difluoro-3-pyridinyl)amino]-6-[[(S)-2,3-dihydro-1H-isoindol-4-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 134196353
• Molecular Formula: C26H18ClF2N9
• Molecular Weight: 529.94 g/mol
• Exact Mass: 529.13
• IUPAC Name: 8-chloro-4-[(5,6-difluoro-3-pyridinyl)amino]-6-[[(S)-2,3-dihydro-1H-isoindol-4-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile
• SMILES: N#Cc1cnc2c(Cl)cc(N[C@H](c3cn[nH]n3)c3cccc4c3CNC4)cc2c1Nc1cnc(F)c(F)c1
• InChI: InChI=1S/C26H18ClF2N9/c27-20-5-15(35-25(22-12-34-38-37-22)17-3-1-2-13-8-31-11-19(13)17)4-18-23(14(7-30)9-32-24(18)20)36-16-6-21(28)26(29)33-10-16/h1-6,9-10,12,25,31,35H,8,11H2,(H,32,36)(H,34,37,38)/t25-/m0/s1
• InChIKey: RUONKHCHUZHMFS-VWLOTQADSA-N
• XLogP: 5.10
• TPSA: 127.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.94
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	4
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-[[(S)-2,3-dihydro-1H-isoindol-4-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-4-[(5,6-difluoro-3-pyridinyl)amino]-6-[[(S)-2,3-dihydro-1H-isoindol-4-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile (CID 134196353) is 8-chloro-4-[(5,6-difluoro-3-pyridinyl)amino]-6-[[(S)-2,3-dihydro-1H-isoindol-4-yl(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-[[(S)-2,3-dihydro-1H-isoindol-4-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-4-[(5,6-difluoro-3-pyridinyl)amino]-6-[[(S)-2,3-dihydro-1H-isoindol-4-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile is N#Cc1cnc2c(Cl)cc(N[C@H](c3cn[nH]n3)c3cccc4c3CNC4)cc2c1Nc1cnc(F)c(F)c1.

What is the InChIKey of 8-chloro-4-[(5,6-difluoro-3-pyridinyl)amino]-6-[[(S)-2,3-dihydro-1H-isoindol-4-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile?

The InChIKey is RUONKHCHUZHMFS-VWLOTQADSA-N. The full InChI is InChI=1S/C26H18ClF2N9/c27-20-5-15(35-25(22-12-34-38-37-22)17-3-1-2-13-8-31-11-19(13)17)4-18-23(14(7-30)9-32-24(18)20)36-16-6-21(28)26(29)33-10-16/h1-6,9-10,12,25,31,35H,8,11H2,(H,32,36)(H,34,37,38)/t25-/m0/s1.

What are the key properties of 8-chloro-4-[(5,6-difluoro-3-pyridinyl)amino]-6-[[(S)-2,3-dihydro-1H-isoindol-4-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile?

8-chloro-4-[(5,6-difluoro-3-pyridinyl)amino]-6-[[(S)-2,3-dihydro-1H-isoindol-4-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile has a molecular weight of 529.94 g/mol, XLogP of 5.10, 6 rotatable bonds, 4 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-[[(S)-2,3-dihydro-1H-isoindol-4-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134196353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).