acetylene;[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-pyridin-2-ylcarbamate;2,2-dimethylpropane

C37H39ClF4N10O3 — CID 142559164

About acetylene;[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-pyridin-2-ylcarbamate;2,2-dimethylpropane

acetylene;[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-pyridin-2-ylcarbamate;2,2-dimethylpropane (PubChem CID 142559164) has the molecular formula C37H39ClF4N10O3 and a molecular weight of 783.23 g/mol. Its IUPAC name is acetylene;[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-pyridin-2-ylcarbamate;2,2-dimethylpropane.

Molecular Properties

• Compound Name: acetylene;[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-pyridin-2-ylcarbamate;2,2-dimethylpropane
• PubChem CID: 142559164
• Molecular Formula: C37H39ClF4N10O3
• Molecular Weight: 783.23 g/mol
• Exact Mass: 782.28
• IUPAC Name: acetylene;[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-pyridin-2-ylcarbamate;2,2-dimethylpropane
• SMILES: C#C.C/N=C(\N)N(C(=O)c1ccc(-c2cnn(C(F)F)c2)cc1)[C@H](COC(=O)Nc1ccccn1)c1ccc(Cl)c(-n2ncnc2C(F)F)c1.CC(C)(C)C
• InChI: InChI=1S/C30H25ClF4N10O3.C5H12.C2H2/c1-37-29(36)44(27(46)18-7-5-17(6-8-18)20-13-40-43(14-20)28(34)35)23(15-48-30(47)42-24-4-2-3-11-38-24)19-9-10-21(31)22(12-19)45-26(25(32)33)39-16-41-45;1-5(2,3)4;1-2/h2-14,16,23,25,28H,15H2,1H3,(H2,36,37)(H,38,42,47);1-4H3;1-2H/t23-;;/m1../s1
• InChIKey: XLUIAKCXIDBJDM-MQWQBNKOSA-N
• XLogP: 8.19
• TPSA: 158.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.23
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-pyridin-2-ylcarbamate;2,2-dimethylpropane?

The IUPAC name of acetylene;[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-pyridin-2-ylcarbamate;2,2-dimethylpropane (CID 142559164) is acetylene;[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-pyridin-2-ylcarbamate;2,2-dimethylpropane.

What is the SMILES notation for acetylene;[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-pyridin-2-ylcarbamate;2,2-dimethylpropane?

The canonical SMILES for acetylene;[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-pyridin-2-ylcarbamate;2,2-dimethylpropane is C#C.C/N=C(\N)N(C(=O)c1ccc(-c2cnn(C(F)F)c2)cc1)[C@H](COC(=O)Nc1ccccn1)c1ccc(Cl)c(-n2ncnc2C(F)F)c1.CC(C)(C)C.

What is the InChIKey of acetylene;[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-pyridin-2-ylcarbamate;2,2-dimethylpropane?

The InChIKey is XLUIAKCXIDBJDM-MQWQBNKOSA-N. The full InChI is InChI=1S/C30H25ClF4N10O3.C5H12.C2H2/c1-37-29(36)44(27(46)18-7-5-17(6-8-18)20-13-40-43(14-20)28(34)35)23(15-48-30(47)42-24-4-2-3-11-38-24)19-9-10-21(31)22(12-19)45-26(25(32)33)39-16-41-45;1-5(2,3)4;1-2/h2-14,16,23,25,28H,15H2,1H3,(H2,36,37)(H,38,42,47);1-4H3;1-2H/t23-;;/m1../s1.

What are the key properties of acetylene;[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-pyridin-2-ylcarbamate;2,2-dimethylpropane?

acetylene;[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-pyridin-2-ylcarbamate;2,2-dimethylpropane has a molecular weight of 783.23 g/mol, XLogP of 8.19, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-pyridin-2-ylcarbamate;2,2-dimethylpropane is sourced from PubChem (CID 142559164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).