N-[1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[3-(difluoromethyl)azetidin-1-yl]ethyl]-4-[2-(difluoromethyl)-3,4-dihydropyrazol-4-yl]-N-(N'-methylcarbamimidoyl)benzamide;2,2-dimethylpropane;formaldehyde;methanol

C34H46ClF4N9O3 — CID 142558862

About N-[1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[3-(difluoromethyl)azetidin-1-yl]ethyl]-4-[2-(difluoromethyl)-3,4-dihydropyrazol-4-yl]-N-(N'-methylcarbamimidoyl)benzamide;2,2-dimethylpropane;formaldehyde;methanol

N-[1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[3-(difluoromethyl)azetidin-1-yl]ethyl]-4-[2-(difluoromethyl)-3,4-dihydropyrazol-4-yl]-N-(N'-methylcarbamimidoyl)benzamide;2,2-dimethylpropane;formaldehyde;methanol (PubChem CID 142558862) has the molecular formula C34H46ClF4N9O3 and a molecular weight of 740.25 g/mol. Its IUPAC name is N-[1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[3-(difluoromethyl)azetidin-1-yl]ethyl]-4-[2-(difluoromethyl)-3,4-dihydropyrazol-4-yl]-N-(N'-methylcarbamimidoyl)benzamide;2,2-dimethylpropane;formaldehyde;methanol.

Molecular Properties

• Compound Name: N-[1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[3-(difluoromethyl)azetidin-1-yl]ethyl]-4-[2-(difluoromethyl)-3,4-dihydropyrazol-4-yl]-N-(N'-methylcarbamimidoyl)benzamide;2,2-dimethylpropane;formaldehyde;methanol
• PubChem CID: 142558862
• Molecular Formula: C34H46ClF4N9O3
• Molecular Weight: 740.25 g/mol
• Exact Mass: 739.33
• IUPAC Name: N-[1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[3-(difluoromethyl)azetidin-1-yl]ethyl]-4-[2-(difluoromethyl)-3,4-dihydropyrazol-4-yl]-N-(N'-methylcarbamimidoyl)benzamide;2,2-dimethylpropane;formaldehyde;methanol
• SMILES: C/N=C(\N)N(C(=O)c1ccc(C2C=NN(C(F)F)C2)cc1)C(CN1CC(C(F)F)C1)c1ccc(Cl)c(-c2ncn[nH]2)c1.C=O.CC(C)(C)C.CO
• InChI: InChI=1S/C27H28ClF4N9O.C5H12.CH4O.CH2O/c1-34-27(33)41(25(42)16-4-2-15(3-5-16)18-9-37-40(12-18)26(31)32)22(13-39-10-19(11-39)23(29)30)17-6-7-21(28)20(8-17)24-35-14-36-38-24;1-5(2,3)4;2*1-2/h2-9,14,18-19,22-23,26H,10-13H2,1H3,(H2,33,34)(H,35,36,38);1-4H3;2H,1H3;1H2
• InChIKey: UOJSENZTMFDAPA-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 156.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.25
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[3-(difluoromethyl)azetidin-1-yl]ethyl]-4-[2-(difluoromethyl)-3,4-dihydropyrazol-4-yl]-N-(N'-methylcarbamimidoyl)benzamide;2,2-dimethylpropane;formaldehyde;methanol?

The IUPAC name of N-[1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[3-(difluoromethyl)azetidin-1-yl]ethyl]-4-[2-(difluoromethyl)-3,4-dihydropyrazol-4-yl]-N-(N'-methylcarbamimidoyl)benzamide;2,2-dimethylpropane;formaldehyde;methanol (CID 142558862) is N-[1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[3-(difluoromethyl)azetidin-1-yl]ethyl]-4-[2-(difluoromethyl)-3,4-dihydropyrazol-4-yl]-N-(N'-methylcarbamimidoyl)benzamide;2,2-dimethylpropane;formaldehyde;methanol.

What is the SMILES notation for N-[1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[3-(difluoromethyl)azetidin-1-yl]ethyl]-4-[2-(difluoromethyl)-3,4-dihydropyrazol-4-yl]-N-(N'-methylcarbamimidoyl)benzamide;2,2-dimethylpropane;formaldehyde;methanol?

The canonical SMILES for N-[1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[3-(difluoromethyl)azetidin-1-yl]ethyl]-4-[2-(difluoromethyl)-3,4-dihydropyrazol-4-yl]-N-(N'-methylcarbamimidoyl)benzamide;2,2-dimethylpropane;formaldehyde;methanol is C/N=C(\N)N(C(=O)c1ccc(C2C=NN(C(F)F)C2)cc1)C(CN1CC(C(F)F)C1)c1ccc(Cl)c(-c2ncn[nH]2)c1.C=O.CC(C)(C)C.CO.

What is the InChIKey of N-[1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[3-(difluoromethyl)azetidin-1-yl]ethyl]-4-[2-(difluoromethyl)-3,4-dihydropyrazol-4-yl]-N-(N'-methylcarbamimidoyl)benzamide;2,2-dimethylpropane;formaldehyde;methanol?

The InChIKey is UOJSENZTMFDAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF4N9O.C5H12.CH4O.CH2O/c1-34-27(33)41(25(42)16-4-2-15(3-5-16)18-9-37-40(12-18)26(31)32)22(13-39-10-19(11-39)23(29)30)17-6-7-21(28)20(8-17)24-35-14-36-38-24;1-5(2,3)4;2*1-2/h2-9,14,18-19,22-23,26H,10-13H2,1H3,(H2,33,34)(H,35,36,38);1-4H3;2H,1H3;1H2.

What are the key properties of N-[1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[3-(difluoromethyl)azetidin-1-yl]ethyl]-4-[2-(difluoromethyl)-3,4-dihydropyrazol-4-yl]-N-(N'-methylcarbamimidoyl)benzamide;2,2-dimethylpropane;formaldehyde;methanol?

N-[1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[3-(difluoromethyl)azetidin-1-yl]ethyl]-4-[2-(difluoromethyl)-3,4-dihydropyrazol-4-yl]-N-(N'-methylcarbamimidoyl)benzamide;2,2-dimethylpropane;formaldehyde;methanol has a molecular weight of 740.25 g/mol, XLogP of 5.53, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[3-(difluoromethyl)azetidin-1-yl]ethyl]-4-[2-(difluoromethyl)-3,4-dihydropyrazol-4-yl]-N-(N'-methylcarbamimidoyl)benzamide;2,2-dimethylpropane;formaldehyde;methanol is sourced from PubChem (CID 142558862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).