8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(1-methylcyclobutyl)methylamino]quinoline-3-carbonitrile

C29H28ClF3N8 — CID 134196271

About 8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(1-methylcyclobutyl)methylamino]quinoline-3-carbonitrile

8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(1-methylcyclobutyl)methylamino]quinoline-3-carbonitrile (PubChem CID 134196271) has the molecular formula C29H28ClF3N8 and a molecular weight of 581.05 g/mol. Its IUPAC name is 8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(1-methylcyclobutyl)methylamino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(1-methylcyclobutyl)methylamino]quinoline-3-carbonitrile
• PubChem CID: 134196271
• Molecular Formula: C29H28ClF3N8
• Molecular Weight: 581.05 g/mol
• Exact Mass: 580.21
• IUPAC Name: 8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(1-methylcyclobutyl)methylamino]quinoline-3-carbonitrile
• SMILES: Cc1nc(F)ccc1[C@H](Nc1cc(Cl)c2ncc(C#N)c(NCC3(C)CCC3)c2c1)c1cn(C2(C(F)F)CC2)nn1
• InChI: InChI=1S/C29H28ClF3N8/c1-16-19(4-5-23(31)37-16)26(22-14-41(40-39-22)29(8-9-29)27(32)33)38-18-10-20-24(36-15-28(2)6-3-7-28)17(12-34)13-35-25(20)21(30)11-18/h4-5,10-11,13-14,26-27,38H,3,6-9,15H2,1-2H3,(H,35,36)/t26-/m0/s1
• InChIKey: ZRXDTEDEGMNCHS-SANMLTNESA-N
• XLogP: 6.75
• TPSA: 104.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.05
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
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-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(1-methylcyclobutyl)methylamino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(1-methylcyclobutyl)methylamino]quinoline-3-carbonitrile (CID 134196271) is 8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(1-methylcyclobutyl)methylamino]quinoline-3-carbonitrile.

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

The canonical SMILES for 8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(1-methylcyclobutyl)methylamino]quinoline-3-carbonitrile is Cc1nc(F)ccc1[C@H](Nc1cc(Cl)c2ncc(C#N)c(NCC3(C)CCC3)c2c1)c1cn(C2(C(F)F)CC2)nn1.

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

The InChIKey is ZRXDTEDEGMNCHS-SANMLTNESA-N. The full InChI is InChI=1S/C29H28ClF3N8/c1-16-19(4-5-23(31)37-16)26(22-14-41(40-39-22)29(8-9-29)27(32)33)38-18-10-20-24(36-15-28(2)6-3-7-28)17(12-34)13-35-25(20)21(30)11-18/h4-5,10-11,13-14,26-27,38H,3,6-9,15H2,1-2H3,(H,35,36)/t26-/m0/s1.

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

8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(1-methylcyclobutyl)methylamino]quinoline-3-carbonitrile has a molecular weight of 581.05 g/mol, XLogP of 6.75, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(1-methylcyclobutyl)methylamino]quinoline-3-carbonitrile is sourced from PubChem (CID 134196271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).