acetylene;N-[(1S)-1-[4-chloro-3-[2,2-difluoroethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]-2-[1-(trifluoromethyl)cyclopropyl]oxyethyl]-2-[1-(difluoromethyl)pyrazol-4-yl]-N-(N'-methylcarbamimidoyl)quinoline-6-carboxamide;2,2-dimethylpropane;ethane;formamide

C42H52ClF7N10O3 — CID 142559480

About acetylene;N-[(1S)-1-[4-chloro-3-[2,2-difluoroethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]-2-[1-(trifluoromethyl)cyclopropyl]oxyethyl]-2-[1-(difluoromethyl)pyrazol-4-yl]-N-(N'-methylcarbamimidoyl)quinoline-6-carboxamide;2,2-dimethylpropane;ethane;formamide

acetylene;N-[(1S)-1-[4-chloro-3-[2,2-difluoroethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]-2-[1-(trifluoromethyl)cyclopropyl]oxyethyl]-2-[1-(difluoromethyl)pyrazol-4-yl]-N-(N'-methylcarbamimidoyl)quinoline-6-carboxamide;2,2-dimethylpropane;ethane;formamide (PubChem CID 142559480) has the molecular formula C42H52ClF7N10O3 and a molecular weight of 913.38 g/mol. Its IUPAC name is acetylene;N-[(1S)-1-[4-chloro-3-[2,2-difluoroethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]-2-[1-(trifluoromethyl)cyclopropyl]oxyethyl]-2-[1-(difluoromethyl)pyrazol-4-yl]-N-(N'-methylcarbamimidoyl)quinoline-6-carboxamide;2,2-dimethylpropane;ethane;formamide.

Molecular Properties

• Compound Name: acetylene;N-[(1S)-1-[4-chloro-3-[2,2-difluoroethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]-2-[1-(trifluoromethyl)cyclopropyl]oxyethyl]-2-[1-(difluoromethyl)pyrazol-4-yl]-N-(N'-methylcarbamimidoyl)quinoline-6-carboxamide;2,2-dimethylpropane;ethane;formamide
• PubChem CID: 142559480
• Molecular Formula: C42H52ClF7N10O3
• Molecular Weight: 913.38 g/mol
• Exact Mass: 912.38
• IUPAC Name: acetylene;N-[(1S)-1-[4-chloro-3-[2,2-difluoroethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]-2-[1-(trifluoromethyl)cyclopropyl]oxyethyl]-2-[1-(difluoromethyl)pyrazol-4-yl]-N-(N'-methylcarbamimidoyl)quinoline-6-carboxamide;2,2-dimethylpropane;ethane;formamide
• SMILES: C#C.C=N/C=N\N(CC(F)F)c1cc([C@@H](COC2(C(F)(F)F)CC2)N(C(=O)c2ccc3nc(-c4cnn(C(F)F)c4)ccc3c2)/C(N)=N/C)ccc1Cl.CC.CC(C)(C)C.NC=O
• InChI: InChI=1S/C32H29ClF7N9O2.C5H12.C2H6.C2H2.CH3NO/c1-42-17-45-47(15-27(34)35)25-12-19(3-6-22(25)33)26(16-51-31(9-10-31)32(38,39)40)49(30(41)43-2)28(50)20-5-8-23-18(11-20)4-7-24(46-23)21-13-44-48(14-21)29(36)37;1-5(2,3)4;2*1-2;2-1-3/h3-8,11-14,17,26-27,29H,1,9-10,15-16H2,2H3,(H2,41,43);1-4H3;1-2H3;1-2H;1H,(H2,2,3)/b45-17-;;;;/t26-;;;;/m1..../s1
• InChIKey: YPIYSKLIZYZWBG-SSXLOGHHSA-N
• XLogP: 9.53
• TPSA: 169.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.38
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;N-[(1S)-1-[4-chloro-3-[2,2-difluoroethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]-2-[1-(trifluoromethyl)cyclopropyl]oxyethyl]-2-[1-(difluoromethyl)pyrazol-4-yl]-N-(N'-methylcarbamimidoyl)quinoline-6-carboxamide;2,2-dimethylpropane;ethane;formamide?

The IUPAC name of acetylene;N-[(1S)-1-[4-chloro-3-[2,2-difluoroethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]-2-[1-(trifluoromethyl)cyclopropyl]oxyethyl]-2-[1-(difluoromethyl)pyrazol-4-yl]-N-(N'-methylcarbamimidoyl)quinoline-6-carboxamide;2,2-dimethylpropane;ethane;formamide (CID 142559480) is acetylene;N-[(1S)-1-[4-chloro-3-[2,2-difluoroethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]-2-[1-(trifluoromethyl)cyclopropyl]oxyethyl]-2-[1-(difluoromethyl)pyrazol-4-yl]-N-(N'-methylcarbamimidoyl)quinoline-6-carboxamide;2,2-dimethylpropane;ethane;formamide.

What is the SMILES notation for acetylene;N-[(1S)-1-[4-chloro-3-[2,2-difluoroethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]-2-[1-(trifluoromethyl)cyclopropyl]oxyethyl]-2-[1-(difluoromethyl)pyrazol-4-yl]-N-(N'-methylcarbamimidoyl)quinoline-6-carboxamide;2,2-dimethylpropane;ethane;formamide?

The canonical SMILES for acetylene;N-[(1S)-1-[4-chloro-3-[2,2-difluoroethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]-2-[1-(trifluoromethyl)cyclopropyl]oxyethyl]-2-[1-(difluoromethyl)pyrazol-4-yl]-N-(N'-methylcarbamimidoyl)quinoline-6-carboxamide;2,2-dimethylpropane;ethane;formamide is C#C.C=N/C=N\N(CC(F)F)c1cc([C@@H](COC2(C(F)(F)F)CC2)N(C(=O)c2ccc3nc(-c4cnn(C(F)F)c4)ccc3c2)/C(N)=N/C)ccc1Cl.CC.CC(C)(C)C.NC=O.

What is the InChIKey of acetylene;N-[(1S)-1-[4-chloro-3-[2,2-difluoroethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]-2-[1-(trifluoromethyl)cyclopropyl]oxyethyl]-2-[1-(difluoromethyl)pyrazol-4-yl]-N-(N'-methylcarbamimidoyl)quinoline-6-carboxamide;2,2-dimethylpropane;ethane;formamide?

The InChIKey is YPIYSKLIZYZWBG-SSXLOGHHSA-N. The full InChI is InChI=1S/C32H29ClF7N9O2.C5H12.C2H6.C2H2.CH3NO/c1-42-17-45-47(15-27(34)35)25-12-19(3-6-22(25)33)26(16-51-31(9-10-31)32(38,39)40)49(30(41)43-2)28(50)20-5-8-23-18(11-20)4-7-24(46-23)21-13-44-48(14-21)29(36)37;1-5(2,3)4;2*1-2;2-1-3/h3-8,11-14,17,26-27,29H,1,9-10,15-16H2,2H3,(H2,41,43);1-4H3;1-2H3;1-2H;1H,(H2,2,3)/b45-17-;;;;/t26-;;;;/m1..../s1.

What are the key properties of acetylene;N-[(1S)-1-[4-chloro-3-[2,2-difluoroethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]-2-[1-(trifluoromethyl)cyclopropyl]oxyethyl]-2-[1-(difluoromethyl)pyrazol-4-yl]-N-(N'-methylcarbamimidoyl)quinoline-6-carboxamide;2,2-dimethylpropane;ethane;formamide?

acetylene;N-[(1S)-1-[4-chloro-3-[2,2-difluoroethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]-2-[1-(trifluoromethyl)cyclopropyl]oxyethyl]-2-[1-(difluoromethyl)pyrazol-4-yl]-N-(N'-methylcarbamimidoyl)quinoline-6-carboxamide;2,2-dimethylpropane;ethane;formamide has a molecular weight of 913.38 g/mol, XLogP of 9.53, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;N-[(1S)-1-[4-chloro-3-[2,2-difluoroethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]-2-[1-(trifluoromethyl)cyclopropyl]oxyethyl]-2-[1-(difluoromethyl)pyrazol-4-yl]-N-(N'-methylcarbamimidoyl)quinoline-6-carboxamide;2,2-dimethylpropane;ethane;formamide is sourced from PubChem (CID 142559480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).