5-[[2-(difluoromethoxy)ethylamino]methyl]-N-[3-[3-[[5-[[2-(difluoromethoxy)ethylamino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide

C36H40F4N6O6 — CID 155385013

IUPAC5-[[2-(difluoromethoxy)ethylamino]methyl]-N-[3-[3-[[5-[[2-(difluoromethoxy)ethylamino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide
SMILESCOc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(OC)c(CNCCOC(F)F)cn4)c3C)c2C)ncc1CNCCOC(F)F
InChIInChI=1S/C36H40F4N6O6/c1-21-25(7-5-9-27(21)45-33(47)29-15-31(49-3)23(19-43-29)17-41-11-13-51-35(37)38)26-8-6-10-28(22(26)2)46-34(48)30-16-32(50-4)24(20-44-30)18-42-12-14-52-36(39)40/h5-10,15-16,19-20,35-36,41-42H,11-14,17-18H2,1-4H3,(H,45,47)(H,46,48)
InChIKeyCZVSZBAMGXXLIP-UHFFFAOYSA-N
MW728.74 g/mol
LogP5.94
Rot. Bonds19

About 5-[[2-(difluoromethoxy)ethylamino]methyl]-N-[3-[3-[[5-[[2-(difluoromethoxy)ethylamino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide

5-[[2-(difluoromethoxy)ethylamino]methyl]-N-[3-[3-[[5-[[2-(difluoromethoxy)ethylamino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide (PubChem CID 155385013) has the molecular formula C36H40F4N6O6 and a molecular weight of 728.74 g/mol. Its IUPAC name is 5-[[2-(difluoromethoxy)ethylamino]methyl]-N-[3-[3-[[5-[[2-(difluoromethoxy)ethylamino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide.

Molecular Properties

Compound Name5-[[2-(difluoromethoxy)ethylamino]methyl]-N-[3-[3-[[5-[[2-(difluoromethoxy)ethylamino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide
PubChem CID155385013
Molecular FormulaC36H40F4N6O6
Molecular Weight728.74 g/mol
Exact Mass728.29
IUPAC Name5-[[2-(difluoromethoxy)ethylamino]methyl]-N-[3-[3-[[5-[[2-(difluoromethoxy)ethylamino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide
SMILESCOc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(OC)c(CNCCOC(F)F)cn4)c3C)c2C)ncc1CNCCOC(F)F
InChIInChI=1S/C36H40F4N6O6/c1-21-25(7-5-9-27(21)45-33(47)29-15-31(49-3)23(19-43-29)17-41-11-13-51-35(37)38)26-8-6-10-28(22(26)2)46-34(48)30-16-32(50-4)24(20-44-30)18-42-12-14-52-36(39)40/h5-10,15-16,19-20,35-36,41-42H,11-14,17-18H2,1-4H3,(H,45,47)(H,46,48)
InChIKeyCZVSZBAMGXXLIP-UHFFFAOYSA-N
XLogP5.94
TPSA144.96 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.74
LogP ≤ 55.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(difluoromethoxy)ethylamino]methyl]-N-[3-[3-[[5-[[2-(difluoromethoxy)ethylamino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide?
The IUPAC name of 5-[[2-(difluoromethoxy)ethylamino]methyl]-N-[3-[3-[[5-[[2-(difluoromethoxy)ethylamino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide (CID 155385013) is 5-[[2-(difluoromethoxy)ethylamino]methyl]-N-[3-[3-[[5-[[2-(difluoromethoxy)ethylamino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide.
What is the SMILES notation for 5-[[2-(difluoromethoxy)ethylamino]methyl]-N-[3-[3-[[5-[[2-(difluoromethoxy)ethylamino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide?
The canonical SMILES for 5-[[2-(difluoromethoxy)ethylamino]methyl]-N-[3-[3-[[5-[[2-(difluoromethoxy)ethylamino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide is COc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(OC)c(CNCCOC(F)F)cn4)c3C)c2C)ncc1CNCCOC(F)F.
What is the InChIKey of 5-[[2-(difluoromethoxy)ethylamino]methyl]-N-[3-[3-[[5-[[2-(difluoromethoxy)ethylamino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide?
The InChIKey is CZVSZBAMGXXLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F4N6O6/c1-21-25(7-5-9-27(21)45-33(47)29-15-31(49-3)23(19-43-29)17-41-11-13-51-35(37)38)26-8-6-10-28(22(26)2)46-34(48)30-16-32(50-4)24(20-44-30)18-42-12-14-52-36(39)40/h5-10,15-16,19-20,35-36,41-42H,11-14,17-18H2,1-4H3,(H,45,47)(H,46,48).
What are the key properties of 5-[[2-(difluoromethoxy)ethylamino]methyl]-N-[3-[3-[[5-[[2-(difluoromethoxy)ethylamino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide?
5-[[2-(difluoromethoxy)ethylamino]methyl]-N-[3-[3-[[5-[[2-(difluoromethoxy)ethylamino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide has a molecular weight of 728.74 g/mol, XLogP of 5.94, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(difluoromethoxy)ethylamino]methyl]-N-[3-[3-[[5-[[2-(difluoromethoxy)ethylamino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide is sourced from PubChem (CID 155385013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).