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

C30H32ClF3N8O — CID 159403632

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

8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(3,3-dimethyloxan-4-yl)amino]quinoline-3-carbonitrile (PubChem CID 159403632) has the molecular formula C30H32ClF3N8O and a molecular weight of 613.09 g/mol. Its IUPAC name is 8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(3,3-dimethyloxan-4-yl)amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(3,3-dimethyloxan-4-yl)amino]quinoline-3-carbonitrile
• PubChem CID: 159403632
• Molecular Formula: C30H32ClF3N8O
• Molecular Weight: 613.09 g/mol
• Exact Mass: 612.23
• IUPAC Name: 8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(3,3-dimethyloxan-4-yl)amino]quinoline-3-carbonitrile
• SMILES: Cc1nc(F)ccc1[C@H](Nc1cc(Cl)c2ncc(C#N)c(NC3CCOCC3(C)C)c2c1)C1=CN(C2(C(F)F)CC2)NN1
• InChI: InChI=1S/C30H32ClF3N8O/c1-16-19(4-5-24(32)37-16)27(22-14-42(41-40-22)30(7-8-30)28(33)34)38-18-10-20-25(39-23-6-9-43-15-29(23,2)3)17(12-35)13-36-26(20)21(31)11-18/h4-5,10-11,13-14,23,27-28,38,40-41H,6-9,15H2,1-3H3,(H,36,39)/t23?,27-/m0/s1
• InChIKey: LNRBUAXDZPRBES-JVHFYALYSA-N
• XLogP: 5.95
• TPSA: 110.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.09
LogP ≤ 5	5.95
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-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(3,3-dimethyloxan-4-yl)amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(3,3-dimethyloxan-4-yl)amino]quinoline-3-carbonitrile (CID 159403632) is 8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(3,3-dimethyloxan-4-yl)amino]quinoline-3-carbonitrile.

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

The canonical SMILES for 8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(3,3-dimethyloxan-4-yl)amino]quinoline-3-carbonitrile is Cc1nc(F)ccc1[C@H](Nc1cc(Cl)c2ncc(C#N)c(NC3CCOCC3(C)C)c2c1)C1=CN(C2(C(F)F)CC2)NN1.

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

The InChIKey is LNRBUAXDZPRBES-JVHFYALYSA-N. The full InChI is InChI=1S/C30H32ClF3N8O/c1-16-19(4-5-24(32)37-16)27(22-14-42(41-40-22)30(7-8-30)28(33)34)38-18-10-20-25(39-23-6-9-43-15-29(23,2)3)17(12-35)13-36-26(20)21(31)11-18/h4-5,10-11,13-14,23,27-28,38,40-41H,6-9,15H2,1-3H3,(H,36,39)/t23?,27-/m0/s1.

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

8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(3,3-dimethyloxan-4-yl)amino]quinoline-3-carbonitrile has a molecular weight of 613.09 g/mol, XLogP of 5.95, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(3,3-dimethyloxan-4-yl)amino]quinoline-3-carbonitrile is sourced from PubChem (CID 159403632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).