8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-3-pyridinyl)methyl]amino]-4-[(3,3-dimethyloxan-4-yl)amino]quinoline-3-carbonitrile

C28H30ClFN8O — CID 134212027

About 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-3-pyridinyl)methyl]amino]-4-[(3,3-dimethyloxan-4-yl)amino]quinoline-3-carbonitrile

8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-3-pyridinyl)methyl]amino]-4-[(3,3-dimethyloxan-4-yl)amino]quinoline-3-carbonitrile (PubChem CID 134212027) has the molecular formula C28H30ClFN8O and a molecular weight of 549.05 g/mol. Its IUPAC name is 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-3-pyridinyl)methyl]amino]-4-[(3,3-dimethyloxan-4-yl)amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-3-pyridinyl)methyl]amino]-4-[(3,3-dimethyloxan-4-yl)amino]quinoline-3-carbonitrile
• PubChem CID: 134212027
• Molecular Formula: C28H30ClFN8O
• Molecular Weight: 549.05 g/mol
• Exact Mass: 548.22
• IUPAC Name: 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-3-pyridinyl)methyl]amino]-4-[(3,3-dimethyloxan-4-yl)amino]quinoline-3-carbonitrile
• SMILES: CC1(C)COCCC1Nc1c(C#N)cnc2c(Cl)cc(NC(C3=CN(C4CC4)NN3)c3ccc(F)nc3)cc12
• InChI: InChI=1S/C28H30ClFN8O/c1-28(2)15-39-8-7-23(28)35-25-17(11-31)13-33-27-20(25)9-18(10-21(27)29)34-26(16-3-6-24(30)32-12-16)22-14-38(37-36-22)19-4-5-19/h3,6,9-10,12-14,19,23,26,34,36-37H,4-5,7-8,15H2,1-2H3,(H,33,35)
• InChIKey: YCNHJARWQMXPSU-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 110.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.05
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-3-pyridinyl)methyl]amino]-4-[(3,3-dimethyloxan-4-yl)amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-3-pyridinyl)methyl]amino]-4-[(3,3-dimethyloxan-4-yl)amino]quinoline-3-carbonitrile (CID 134212027) is 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-3-pyridinyl)methyl]amino]-4-[(3,3-dimethyloxan-4-yl)amino]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-3-pyridinyl)methyl]amino]-4-[(3,3-dimethyloxan-4-yl)amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-3-pyridinyl)methyl]amino]-4-[(3,3-dimethyloxan-4-yl)amino]quinoline-3-carbonitrile is CC1(C)COCCC1Nc1c(C#N)cnc2c(Cl)cc(NC(C3=CN(C4CC4)NN3)c3ccc(F)nc3)cc12.

What is the InChIKey of 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-3-pyridinyl)methyl]amino]-4-[(3,3-dimethyloxan-4-yl)amino]quinoline-3-carbonitrile?

The InChIKey is YCNHJARWQMXPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN8O/c1-28(2)15-39-8-7-23(28)35-25-17(11-31)13-33-27-20(25)9-18(10-21(27)29)34-26(16-3-6-24(30)32-12-16)22-14-38(37-36-22)19-4-5-19/h3,6,9-10,12-14,19,23,26,34,36-37H,4-5,7-8,15H2,1-2H3,(H,33,35).

What are the key properties of 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-3-pyridinyl)methyl]amino]-4-[(3,3-dimethyloxan-4-yl)amino]quinoline-3-carbonitrile?

8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-3-pyridinyl)methyl]amino]-4-[(3,3-dimethyloxan-4-yl)amino]quinoline-3-carbonitrile has a molecular weight of 549.05 g/mol, XLogP of 5.00, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-3-pyridinyl)methyl]amino]-4-[(3,3-dimethyloxan-4-yl)amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134212027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).