N-[[5-[4-chloro-3-(1,1-difluoroethyl)-2-fluoro-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-[[5-[5-(1,1-difluoroethyl)-2-(2-methoxyethoxy)-3-(3-methylbutyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine

C43H63ClF5N7O4 — CID 157305966

About N-[[5-[4-chloro-3-(1,1-difluoroethyl)-2-fluoro-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-[[5-[5-(1,1-difluoroethyl)-2-(2-methoxyethoxy)-3-(3-methylbutyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine

N-[[5-[4-chloro-3-(1,1-difluoroethyl)-2-fluoro-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-[[5-[5-(1,1-difluoroethyl)-2-(2-methoxyethoxy)-3-(3-methylbutyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine (PubChem CID 157305966) has the molecular formula C43H63ClF5N7O4 and a molecular weight of 872.46 g/mol. Its IUPAC name is N-[[5-[4-chloro-3-(1,1-difluoroethyl)-2-fluoro-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-[[5-[5-(1,1-difluoroethyl)-2-(2-methoxyethoxy)-3-(3-methylbutyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[[5-[4-chloro-3-(1,1-difluoroethyl)-2-fluoro-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-[[5-[5-(1,1-difluoroethyl)-2-(2-methoxyethoxy)-3-(3-methylbutyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
• PubChem CID: 157305966
• Molecular Formula: C43H63ClF5N7O4
• Molecular Weight: 872.46 g/mol
• Exact Mass: 871.46
• IUPAC Name: N-[[5-[4-chloro-3-(1,1-difluoroethyl)-2-fluoro-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-[[5-[5-(1,1-difluoroethyl)-2-(2-methoxyethoxy)-3-(3-methylbutyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
• SMILES: CCCCN(C)Cc1cn[nH]c1-c1cc(OCCOC)c(Cl)c(C(C)(F)F)c1F.COCCOc1c(CCC(C)C)cc(C(C)(F)F)cc1-c1[nH]ncc1CN(C)CCN
• InChI: InChI=1S/C23H36F2N4O2.C20H27ClF3N3O2/c1-16(2)6-7-17-12-19(23(3,24)25)13-20(22(17)31-11-10-30-5)21-18(14-27-28-21)15-29(4)9-8-26;1-5-6-7-27(3)12-13-11-25-26-19(13)14-10-15(29-9-8-28-4)17(21)16(18(14)22)20(2,23)24/h12-14,16H,6-11,15,26H2,1-5H3,(H,27,28);10-11H,5-9,12H2,1-4H3,(H,25,26)
• InChIKey: BCLXSBPRWFTLTR-UHFFFAOYSA-N
• XLogP: 9.43
• TPSA: 126.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.46
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-chloro-3-(1,1-difluoroethyl)-2-fluoro-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-[[5-[5-(1,1-difluoroethyl)-2-(2-methoxyethoxy)-3-(3-methylbutyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?

The IUPAC name of N-[[5-[4-chloro-3-(1,1-difluoroethyl)-2-fluoro-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-[[5-[5-(1,1-difluoroethyl)-2-(2-methoxyethoxy)-3-(3-methylbutyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine (CID 157305966) is N-[[5-[4-chloro-3-(1,1-difluoroethyl)-2-fluoro-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-[[5-[5-(1,1-difluoroethyl)-2-(2-methoxyethoxy)-3-(3-methylbutyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine.

What is the SMILES notation for N-[[5-[4-chloro-3-(1,1-difluoroethyl)-2-fluoro-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-[[5-[5-(1,1-difluoroethyl)-2-(2-methoxyethoxy)-3-(3-methylbutyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?

The canonical SMILES for N-[[5-[4-chloro-3-(1,1-difluoroethyl)-2-fluoro-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-[[5-[5-(1,1-difluoroethyl)-2-(2-methoxyethoxy)-3-(3-methylbutyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine is CCCCN(C)Cc1cn[nH]c1-c1cc(OCCOC)c(Cl)c(C(C)(F)F)c1F.COCCOc1c(CCC(C)C)cc(C(C)(F)F)cc1-c1[nH]ncc1CN(C)CCN.

What is the InChIKey of N-[[5-[4-chloro-3-(1,1-difluoroethyl)-2-fluoro-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-[[5-[5-(1,1-difluoroethyl)-2-(2-methoxyethoxy)-3-(3-methylbutyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?

The InChIKey is BCLXSBPRWFTLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36F2N4O2.C20H27ClF3N3O2/c1-16(2)6-7-17-12-19(23(3,24)25)13-20(22(17)31-11-10-30-5)21-18(14-27-28-21)15-29(4)9-8-26;1-5-6-7-27(3)12-13-11-25-26-19(13)14-10-15(29-9-8-28-4)17(21)16(18(14)22)20(2,23)24/h12-14,16H,6-11,15,26H2,1-5H3,(H,27,28);10-11H,5-9,12H2,1-4H3,(H,25,26).

What are the key properties of N-[[5-[4-chloro-3-(1,1-difluoroethyl)-2-fluoro-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-[[5-[5-(1,1-difluoroethyl)-2-(2-methoxyethoxy)-3-(3-methylbutyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?

N-[[5-[4-chloro-3-(1,1-difluoroethyl)-2-fluoro-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-[[5-[5-(1,1-difluoroethyl)-2-(2-methoxyethoxy)-3-(3-methylbutyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine has a molecular weight of 872.46 g/mol, XLogP of 9.43, 24 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[4-chloro-3-(1,1-difluoroethyl)-2-fluoro-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-[[5-[5-(1,1-difluoroethyl)-2-(2-methoxyethoxy)-3-(3-methylbutyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine is sourced from PubChem (CID 157305966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).