6-[(2S)-2-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile

C33H32F3N9 — CID 158925399

About 6-[(2S)-2-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile

6-[(2S)-2-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile (PubChem CID 158925399) has the molecular formula C33H32F3N9 and a molecular weight of 611.68 g/mol. Its IUPAC name is 6-[(2S)-2-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[(2S)-2-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile
• PubChem CID: 158925399
• Molecular Formula: C33H32F3N9
• Molecular Weight: 611.68 g/mol
• Exact Mass: 611.27
• IUPAC Name: 6-[(2S)-2-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile
• SMILES: Cc1nc(F)ccc1[C@H](Cc1cc(-c2cncnc2)c2ncc(C#N)c(NCC(C)(C)C)c2c1)c1cn(C2(C(F)F)CC2)nn1
• InChI: InChI=1S/C33H32F3N9/c1-19-23(5-6-28(34)42-19)25(27-16-45(44-43-27)33(7-8-33)31(35)36)10-20-9-24(22-13-38-18-39-14-22)30-26(11-20)29(21(12-37)15-40-30)41-17-32(2,3)4/h5-6,9,11,13-16,18,25,31H,7-8,10,17H2,1-4H3,(H,40,41)/t25-/m0/s1
• InChIKey: YBEZVTJECAFTEH-VWLOTQADSA-N
• XLogP: 6.58
• TPSA: 118.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.68
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
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 6-[(2S)-2-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile?

The IUPAC name of 6-[(2S)-2-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile (CID 158925399) is 6-[(2S)-2-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile.

What is the SMILES notation for 6-[(2S)-2-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile?

The canonical SMILES for 6-[(2S)-2-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile is Cc1nc(F)ccc1[C@H](Cc1cc(-c2cncnc2)c2ncc(C#N)c(NCC(C)(C)C)c2c1)c1cn(C2(C(F)F)CC2)nn1.

What is the InChIKey of 6-[(2S)-2-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile?

The InChIKey is YBEZVTJECAFTEH-VWLOTQADSA-N. The full InChI is InChI=1S/C33H32F3N9/c1-19-23(5-6-28(34)42-19)25(27-16-45(44-43-27)33(7-8-33)31(35)36)10-20-9-24(22-13-38-18-39-14-22)30-26(11-20)29(21(12-37)15-40-30)41-17-32(2,3)4/h5-6,9,11,13-16,18,25,31H,7-8,10,17H2,1-4H3,(H,40,41)/t25-/m0/s1.

What are the key properties of 6-[(2S)-2-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile?

6-[(2S)-2-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile has a molecular weight of 611.68 g/mol, XLogP of 6.58, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2S)-2-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile is sourced from PubChem (CID 158925399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).