1-azido-1-(trifluoromethyl)cyclopropane;8-chloro-6-[(2S)-2-[5-deuterio-1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;8-chloro-4-(2,2-dimethylpropylamino)-6-[(2R)-2-(6-fluoro-2-methyl-3-pyridinyl)but-3-ynyl]quinoline-3-carbonitrile

C58H56Cl2F8N14 — CID 157180258

About 1-azido-1-(trifluoromethyl)cyclopropane;8-chloro-6-[(2S)-2-[5-deuterio-1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;8-chloro-4-(2,2-dimethylpropylamino)-6-[(2R)-2-(6-fluoro-2-methyl-3-pyridinyl)but-3-ynyl]quinoline-3-carbonitrile

1-azido-1-(trifluoromethyl)cyclopropane;8-chloro-6-[(2S)-2-[5-deuterio-1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;8-chloro-4-(2,2-dimethylpropylamino)-6-[(2R)-2-(6-fluoro-2-methyl-3-pyridinyl)but-3-ynyl]quinoline-3-carbonitrile (PubChem CID 157180258) has the molecular formula C58H56Cl2F8N14 and a molecular weight of 1173.08 g/mol. Its IUPAC name is 1-azido-1-(trifluoromethyl)cyclopropane;8-chloro-6-[(2S)-2-[5-deuterio-1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;8-chloro-4-(2,2-dimethylpropylamino)-6-[(2R)-2-(6-fluoro-2-methyl-3-pyridinyl)but-3-ynyl]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 1-azido-1-(trifluoromethyl)cyclopropane;8-chloro-6-[(2S)-2-[5-deuterio-1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;8-chloro-4-(2,2-dimethylpropylamino)-6-[(2R)-2-(6-fluoro-2-methyl-3-pyridinyl)but-3-ynyl]quinoline-3-carbonitrile
• PubChem CID: 157180258
• Molecular Formula: C58H56Cl2F8N14
• Molecular Weight: 1173.08 g/mol
• Exact Mass: 1171.41
• IUPAC Name: 1-azido-1-(trifluoromethyl)cyclopropane;8-chloro-6-[(2S)-2-[5-deuterio-1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;8-chloro-4-(2,2-dimethylpropylamino)-6-[(2R)-2-(6-fluoro-2-methyl-3-pyridinyl)but-3-ynyl]quinoline-3-carbonitrile
• SMILES: C#C[C@@H](Cc1cc(Cl)c2ncc(C#N)c(NCC(C)(C)C)c2c1)c1ccc(F)nc1C.[2H]c1c([C@@H](Cc2cc(Cl)c3ncc(C#N)c(NCC(C)(C)C)c3c2)c2ccc(F)nc2C)nnn1C1(C(F)(F)F)CC1.[N-]=[N+]=NC1(C(F)(F)F)CC1
• InChI: InChI=1S/C29H28ClF4N7.C25H24ClFN4.C4H4F3N3/c1-16-19(5-6-24(31)38-16)20(23-14-41(40-39-23)28(7-8-28)29(32,33)34)9-17-10-21-25(37-15-27(2,3)4)18(12-35)13-36-26(21)22(30)11-17;1-6-17(19-7-8-22(27)31-15(19)2)9-16-10-20-23(30-14-25(3,4)5)18(12-28)13-29-24(20)21(26)11-16;5-4(6,7)3(1-2-3)9-10-8/h5-6,10-11,13-14,20H,7-9,15H2,1-4H3,(H,36,37);1,7-8,10-11,13,17H,9,14H2,2-5H3,(H,29,30);1-2H2/t20-;17-;/m00./s1/i14D
• InChIKey: AOMKFNKWNCWBQG-KEXGCRIPSA-N
• XLogP: 15.49
• TPSA: 202.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1173.08
LogP ≤ 5	15.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-azido-1-(trifluoromethyl)cyclopropane;8-chloro-6-[(2S)-2-[5-deuterio-1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;8-chloro-4-(2,2-dimethylpropylamino)-6-[(2R)-2-(6-fluoro-2-methyl-3-pyridinyl)but-3-ynyl]quinoline-3-carbonitrile?

The IUPAC name of 1-azido-1-(trifluoromethyl)cyclopropane;8-chloro-6-[(2S)-2-[5-deuterio-1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;8-chloro-4-(2,2-dimethylpropylamino)-6-[(2R)-2-(6-fluoro-2-methyl-3-pyridinyl)but-3-ynyl]quinoline-3-carbonitrile (CID 157180258) is 1-azido-1-(trifluoromethyl)cyclopropane;8-chloro-6-[(2S)-2-[5-deuterio-1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;8-chloro-4-(2,2-dimethylpropylamino)-6-[(2R)-2-(6-fluoro-2-methyl-3-pyridinyl)but-3-ynyl]quinoline-3-carbonitrile.

What is the SMILES notation for 1-azido-1-(trifluoromethyl)cyclopropane;8-chloro-6-[(2S)-2-[5-deuterio-1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;8-chloro-4-(2,2-dimethylpropylamino)-6-[(2R)-2-(6-fluoro-2-methyl-3-pyridinyl)but-3-ynyl]quinoline-3-carbonitrile?

The canonical SMILES for 1-azido-1-(trifluoromethyl)cyclopropane;8-chloro-6-[(2S)-2-[5-deuterio-1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;8-chloro-4-(2,2-dimethylpropylamino)-6-[(2R)-2-(6-fluoro-2-methyl-3-pyridinyl)but-3-ynyl]quinoline-3-carbonitrile is C#C[C@@H](Cc1cc(Cl)c2ncc(C#N)c(NCC(C)(C)C)c2c1)c1ccc(F)nc1C.[2H]c1c([C@@H](Cc2cc(Cl)c3ncc(C#N)c(NCC(C)(C)C)c3c2)c2ccc(F)nc2C)nnn1C1(C(F)(F)F)CC1.[N-]=[N+]=NC1(C(F)(F)F)CC1.

What is the InChIKey of 1-azido-1-(trifluoromethyl)cyclopropane;8-chloro-6-[(2S)-2-[5-deuterio-1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;8-chloro-4-(2,2-dimethylpropylamino)-6-[(2R)-2-(6-fluoro-2-methyl-3-pyridinyl)but-3-ynyl]quinoline-3-carbonitrile?

The InChIKey is AOMKFNKWNCWBQG-KEXGCRIPSA-N. The full InChI is InChI=1S/C29H28ClF4N7.C25H24ClFN4.C4H4F3N3/c1-16-19(5-6-24(31)38-16)20(23-14-41(40-39-23)28(7-8-28)29(32,33)34)9-17-10-21-25(37-15-27(2,3)4)18(12-35)13-36-26(21)22(30)11-17;1-6-17(19-7-8-22(27)31-15(19)2)9-16-10-20-23(30-14-25(3,4)5)18(12-28)13-29-24(20)21(26)11-16;5-4(6,7)3(1-2-3)9-10-8/h5-6,10-11,13-14,20H,7-9,15H2,1-4H3,(H,36,37);1,7-8,10-11,13,17H,9,14H2,2-5H3,(H,29,30);1-2H2/t20-;17-;/m00./s1/i14D;;.

What are the key properties of 1-azido-1-(trifluoromethyl)cyclopropane;8-chloro-6-[(2S)-2-[5-deuterio-1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;8-chloro-4-(2,2-dimethylpropylamino)-6-[(2R)-2-(6-fluoro-2-methyl-3-pyridinyl)but-3-ynyl]quinoline-3-carbonitrile?

1-azido-1-(trifluoromethyl)cyclopropane;8-chloro-6-[(2S)-2-[5-deuterio-1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;8-chloro-4-(2,2-dimethylpropylamino)-6-[(2R)-2-(6-fluoro-2-methyl-3-pyridinyl)but-3-ynyl]quinoline-3-carbonitrile has a molecular weight of 1173.08 g/mol, XLogP of 15.49, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-azido-1-(trifluoromethyl)cyclopropane;8-chloro-6-[(2S)-2-[5-deuterio-1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;8-chloro-4-(2,2-dimethylpropylamino)-6-[(2R)-2-(6-fluoro-2-methyl-3-pyridinyl)but-3-ynyl]quinoline-3-carbonitrile is sourced from PubChem (CID 157180258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).