(3-methylphenyl)methyl N-[1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]-4-[(2-ethylphenyl)methoxycarbonylamino]pyrazol-1-ium-1-yl]-N-[1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]pyrazol-4-yl]carbamate

C39H39F4N6O6+ — CID 91397206

IUPAC(3-methylphenyl)methyl N-[1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]-4-[(2-ethylphenyl)methoxycarbonylamino]pyrazol-1-ium-1-yl]-N-[1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]pyrazol-4-yl]carbamate
SMILESCCc1ccccc1COC(=O)NC1=C[N+](Cc2ccc(C(C)(F)F)o2)(N(C(=O)OCc2cccc(C)c2)c2cnn(Cc3ccc(C(C)(F)F)o3)c2)N=C1
InChIInChI=1S/C39H38F4N6O6/c1-5-28-11-6-7-12-29(28)25-52-36(50)46-30-18-45-49(22-30,23-33-14-16-35(55-33)39(4,42)43)48(37(51)53-24-27-10-8-9-26(2)17-27)31-19-44-47(20-31)21-32-13-15-34(54-32)38(3,40)41/h6-20,22H,5,21,23-25H2,1-4H3/p+1
InChIKeyXPOUVGHTUXYGOT-UHFFFAOYSA-O
MW763.77 g/mol
LogP9.05
Rot. Bonds14

About (3-methylphenyl)methyl N-[1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]-4-[(2-ethylphenyl)methoxycarbonylamino]pyrazol-1-ium-1-yl]-N-[1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]pyrazol-4-yl]carbamate

(3-methylphenyl)methyl N-[1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]-4-[(2-ethylphenyl)methoxycarbonylamino]pyrazol-1-ium-1-yl]-N-[1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]pyrazol-4-yl]carbamate (PubChem CID 91397206) has the molecular formula C39H39F4N6O6+ and a molecular weight of 763.77 g/mol. Its IUPAC name is (3-methylphenyl)methyl N-[1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]-4-[(2-ethylphenyl)methoxycarbonylamino]pyrazol-1-ium-1-yl]-N-[1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]pyrazol-4-yl]carbamate.

Molecular Properties

Compound Name(3-methylphenyl)methyl N-[1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]-4-[(2-ethylphenyl)methoxycarbonylamino]pyrazol-1-ium-1-yl]-N-[1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]pyrazol-4-yl]carbamate
PubChem CID91397206
Molecular FormulaC39H39F4N6O6+
Molecular Weight763.77 g/mol
Exact Mass763.29
IUPAC Name(3-methylphenyl)methyl N-[1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]-4-[(2-ethylphenyl)methoxycarbonylamino]pyrazol-1-ium-1-yl]-N-[1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]pyrazol-4-yl]carbamate
SMILESCCc1ccccc1COC(=O)NC1=C[N+](Cc2ccc(C(C)(F)F)o2)(N(C(=O)OCc2cccc(C)c2)c2cnn(Cc3ccc(C(C)(F)F)o3)c2)N=C1
InChIInChI=1S/C39H38F4N6O6/c1-5-28-11-6-7-12-29(28)25-52-36(50)46-30-18-45-49(22-30,23-33-14-16-35(55-33)39(4,42)43)48(37(51)53-24-27-10-8-9-26(2)17-27)31-19-44-47(20-31)21-32-13-15-34(54-32)38(3,40)41/h6-20,22H,5,21,23-25H2,1-4H3/p+1
InChIKeyXPOUVGHTUXYGOT-UHFFFAOYSA-O
XLogP9.05
TPSA124.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.77
LogP ≤ 59.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (3-methylphenyl)methyl N-[1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]-4-[(2-ethylphenyl)methoxycarbonylamino]pyrazol-1-ium-1-yl]-N-[1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]pyrazol-4-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)methyl N-[1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]-4-[(2-ethylphenyl)methoxycarbonylamino]pyrazol-1-ium-1-yl]-N-[1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]pyrazol-4-yl]carbamate?
The IUPAC name of (3-methylphenyl)methyl N-[1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]-4-[(2-ethylphenyl)methoxycarbonylamino]pyrazol-1-ium-1-yl]-N-[1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]pyrazol-4-yl]carbamate (CID 91397206) is (3-methylphenyl)methyl N-[1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]-4-[(2-ethylphenyl)methoxycarbonylamino]pyrazol-1-ium-1-yl]-N-[1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]pyrazol-4-yl]carbamate.
What is the SMILES notation for (3-methylphenyl)methyl N-[1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]-4-[(2-ethylphenyl)methoxycarbonylamino]pyrazol-1-ium-1-yl]-N-[1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]pyrazol-4-yl]carbamate?
The canonical SMILES for (3-methylphenyl)methyl N-[1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]-4-[(2-ethylphenyl)methoxycarbonylamino]pyrazol-1-ium-1-yl]-N-[1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]pyrazol-4-yl]carbamate is CCc1ccccc1COC(=O)NC1=C[N+](Cc2ccc(C(C)(F)F)o2)(N(C(=O)OCc2cccc(C)c2)c2cnn(Cc3ccc(C(C)(F)F)o3)c2)N=C1.
What is the InChIKey of (3-methylphenyl)methyl N-[1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]-4-[(2-ethylphenyl)methoxycarbonylamino]pyrazol-1-ium-1-yl]-N-[1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]pyrazol-4-yl]carbamate?
The InChIKey is XPOUVGHTUXYGOT-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H38F4N6O6/c1-5-28-11-6-7-12-29(28)25-52-36(50)46-30-18-45-49(22-30,23-33-14-16-35(55-33)39(4,42)43)48(37(51)53-24-27-10-8-9-26(2)17-27)31-19-44-47(20-31)21-32-13-15-34(54-32)38(3,40)41/h6-20,22H,5,21,23-25H2,1-4H3/p+1.
What are the key properties of (3-methylphenyl)methyl N-[1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]-4-[(2-ethylphenyl)methoxycarbonylamino]pyrazol-1-ium-1-yl]-N-[1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]pyrazol-4-yl]carbamate?
(3-methylphenyl)methyl N-[1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]-4-[(2-ethylphenyl)methoxycarbonylamino]pyrazol-1-ium-1-yl]-N-[1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]pyrazol-4-yl]carbamate has a molecular weight of 763.77 g/mol, XLogP of 9.05, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)methyl N-[1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]-4-[(2-ethylphenyl)methoxycarbonylamino]pyrazol-1-ium-1-yl]-N-[1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]pyrazol-4-yl]carbamate is sourced from PubChem (CID 91397206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).