6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-4-[[5-[(dimethylamino)methyl]-6-formyl-3-pyridinyl]methylamino]-5-fluoro-2-[4-[2-(methylamino)ethylamino]butan-2-yloxy]pyridine-3-carbaldehyde;ethane

C33H44F5N7O3 — CID 177333699

IUPAC6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-4-[[5-[(dimethylamino)methyl]-6-formyl-3-pyridinyl]methylamino]-5-fluoro-2-[4-[2-(methylamino)ethylamino]butan-2-yloxy]pyridine-3-carbaldehyde;ethane
SMILESCC.CNCCNCCC(C)Oc1nc(-c2cc(N)c(F)c(C)c2C(F)(F)F)c(F)c(NCc2cnc(C=O)c(CN(C)C)c2)c1C=O
InChIInChI=1S/C31H38F5N7O3.C2H6/c1-17(6-7-39-9-8-38-3)46-30-22(15-44)28(41-13-19-10-20(14-43(4)5)24(16-45)40-12-19)27(33)29(42-30)21-11-23(37)26(32)18(2)25(21)31(34,35)36;1-2/h10-12,15-17,38-39H,6-9,13-14,37H2,1-5H3,(H,41,42);1-2H3
InChIKeyUQVRTRHQIZVHDX-UHFFFAOYSA-N
MW681.75 g/mol
LogP5.62
Rot. Bonds16

About 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-4-[[5-[(dimethylamino)methyl]-6-formyl-3-pyridinyl]methylamino]-5-fluoro-2-[4-[2-(methylamino)ethylamino]butan-2-yloxy]pyridine-3-carbaldehyde;ethane

6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-4-[[5-[(dimethylamino)methyl]-6-formyl-3-pyridinyl]methylamino]-5-fluoro-2-[4-[2-(methylamino)ethylamino]butan-2-yloxy]pyridine-3-carbaldehyde;ethane (PubChem CID 177333699) has the molecular formula C33H44F5N7O3 and a molecular weight of 681.75 g/mol. Its IUPAC name is 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-4-[[5-[(dimethylamino)methyl]-6-formyl-3-pyridinyl]methylamino]-5-fluoro-2-[4-[2-(methylamino)ethylamino]butan-2-yloxy]pyridine-3-carbaldehyde;ethane.

Molecular Properties

Compound Name6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-4-[[5-[(dimethylamino)methyl]-6-formyl-3-pyridinyl]methylamino]-5-fluoro-2-[4-[2-(methylamino)ethylamino]butan-2-yloxy]pyridine-3-carbaldehyde;ethane
PubChem CID177333699
Molecular FormulaC33H44F5N7O3
Molecular Weight681.75 g/mol
Exact Mass681.34
IUPAC Name6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-4-[[5-[(dimethylamino)methyl]-6-formyl-3-pyridinyl]methylamino]-5-fluoro-2-[4-[2-(methylamino)ethylamino]butan-2-yloxy]pyridine-3-carbaldehyde;ethane
SMILESCC.CNCCNCCC(C)Oc1nc(-c2cc(N)c(F)c(C)c2C(F)(F)F)c(F)c(NCc2cnc(C=O)c(CN(C)C)c2)c1C=O
InChIInChI=1S/C31H38F5N7O3.C2H6/c1-17(6-7-39-9-8-38-3)46-30-22(15-44)28(41-13-19-10-20(14-43(4)5)24(16-45)40-12-19)27(33)29(42-30)21-11-23(37)26(32)18(2)25(21)31(34,35)36;1-2/h10-12,15-17,38-39H,6-9,13-14,37H2,1-5H3,(H,41,42);1-2H3
InChIKeyUQVRTRHQIZVHDX-UHFFFAOYSA-N
XLogP5.62
TPSA134.50 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.75
LogP ≤ 55.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-4-[[5-[(dimethylamino)methyl]-6-formyl-3-pyridinyl]methylamino]-5-fluoro-2-[4-[2-(methylamino)ethylamino]butan-2-yloxy]pyridine-3-carbaldehyde;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-4-[[5-[(dimethylamino)methyl]-6-formyl-3-pyridinyl]methylamino]-5-fluoro-2-[4-[2-(methylamino)ethylamino]butan-2-yloxy]pyridine-3-carbaldehyde;ethane?
The IUPAC name of 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-4-[[5-[(dimethylamino)methyl]-6-formyl-3-pyridinyl]methylamino]-5-fluoro-2-[4-[2-(methylamino)ethylamino]butan-2-yloxy]pyridine-3-carbaldehyde;ethane (CID 177333699) is 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-4-[[5-[(dimethylamino)methyl]-6-formyl-3-pyridinyl]methylamino]-5-fluoro-2-[4-[2-(methylamino)ethylamino]butan-2-yloxy]pyridine-3-carbaldehyde;ethane.
What is the SMILES notation for 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-4-[[5-[(dimethylamino)methyl]-6-formyl-3-pyridinyl]methylamino]-5-fluoro-2-[4-[2-(methylamino)ethylamino]butan-2-yloxy]pyridine-3-carbaldehyde;ethane?
The canonical SMILES for 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-4-[[5-[(dimethylamino)methyl]-6-formyl-3-pyridinyl]methylamino]-5-fluoro-2-[4-[2-(methylamino)ethylamino]butan-2-yloxy]pyridine-3-carbaldehyde;ethane is CC.CNCCNCCC(C)Oc1nc(-c2cc(N)c(F)c(C)c2C(F)(F)F)c(F)c(NCc2cnc(C=O)c(CN(C)C)c2)c1C=O.
What is the InChIKey of 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-4-[[5-[(dimethylamino)methyl]-6-formyl-3-pyridinyl]methylamino]-5-fluoro-2-[4-[2-(methylamino)ethylamino]butan-2-yloxy]pyridine-3-carbaldehyde;ethane?
The InChIKey is UQVRTRHQIZVHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F5N7O3.C2H6/c1-17(6-7-39-9-8-38-3)46-30-22(15-44)28(41-13-19-10-20(14-43(4)5)24(16-45)40-12-19)27(33)29(42-30)21-11-23(37)26(32)18(2)25(21)31(34,35)36;1-2/h10-12,15-17,38-39H,6-9,13-14,37H2,1-5H3,(H,41,42);1-2H3.
What are the key properties of 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-4-[[5-[(dimethylamino)methyl]-6-formyl-3-pyridinyl]methylamino]-5-fluoro-2-[4-[2-(methylamino)ethylamino]butan-2-yloxy]pyridine-3-carbaldehyde;ethane?
6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-4-[[5-[(dimethylamino)methyl]-6-formyl-3-pyridinyl]methylamino]-5-fluoro-2-[4-[2-(methylamino)ethylamino]butan-2-yloxy]pyridine-3-carbaldehyde;ethane has a molecular weight of 681.75 g/mol, XLogP of 5.62, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-4-[[5-[(dimethylamino)methyl]-6-formyl-3-pyridinyl]methylamino]-5-fluoro-2-[4-[2-(methylamino)ethylamino]butan-2-yloxy]pyridine-3-carbaldehyde;ethane is sourced from PubChem (CID 177333699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).