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

C31H41F5N6O3 — CID 177333711

IUPAC6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-[4-[2-(dimethylamino)ethylamino]butan-2-yloxy]-5-fluoro-4-[[2-(hydroxymethyl)-3-pyridinyl]methylamino]pyridine-3-carbaldehyde;ethane
SMILESCC.Cc1c(F)c(N)cc(-c2nc(OC(C)CCNCCN(C)C)c(C=O)c(NCc3cccnc3CO)c2F)c1C(F)(F)F
InChIInChI=1S/C29H35F5N6O3.C2H6/c1-16(7-9-36-10-11-40(3)4)43-28-20(14-41)26(38-13-18-6-5-8-37-22(18)15-42)25(31)27(39-28)19-12-21(35)24(30)17(2)23(19)29(32,33)34;1-2/h5-6,8,12,14,16,36,42H,7,9-11,13,15,35H2,1-4H3,(H,38,39);1-2H3
InChIKeyBBWZANDEOMSKTJ-UHFFFAOYSA-N
MW640.70 g/mol
LogP5.58
Rot. Bonds14

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

6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-[4-[2-(dimethylamino)ethylamino]butan-2-yloxy]-5-fluoro-4-[[2-(hydroxymethyl)-3-pyridinyl]methylamino]pyridine-3-carbaldehyde;ethane (PubChem CID 177333711) has the molecular formula C31H41F5N6O3 and a molecular weight of 640.70 g/mol. Its IUPAC name is 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-[4-[2-(dimethylamino)ethylamino]butan-2-yloxy]-5-fluoro-4-[[2-(hydroxymethyl)-3-pyridinyl]methylamino]pyridine-3-carbaldehyde;ethane.

Molecular Properties

Compound Name6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-[4-[2-(dimethylamino)ethylamino]butan-2-yloxy]-5-fluoro-4-[[2-(hydroxymethyl)-3-pyridinyl]methylamino]pyridine-3-carbaldehyde;ethane
PubChem CID177333711
Molecular FormulaC31H41F5N6O3
Molecular Weight640.70 g/mol
Exact Mass640.32
IUPAC Name6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-[4-[2-(dimethylamino)ethylamino]butan-2-yloxy]-5-fluoro-4-[[2-(hydroxymethyl)-3-pyridinyl]methylamino]pyridine-3-carbaldehyde;ethane
SMILESCC.Cc1c(F)c(N)cc(-c2nc(OC(C)CCNCCN(C)C)c(C=O)c(NCc3cccnc3CO)c2F)c1C(F)(F)F
InChIInChI=1S/C29H35F5N6O3.C2H6/c1-16(7-9-36-10-11-40(3)4)43-28-20(14-41)26(38-13-18-6-5-8-37-22(18)15-42)25(31)27(39-28)19-12-21(35)24(30)17(2)23(19)29(32,33)34;1-2/h5-6,8,12,14,16,36,42H,7,9-11,13,15,35H2,1-4H3,(H,38,39);1-2H3
InChIKeyBBWZANDEOMSKTJ-UHFFFAOYSA-N
XLogP5.58
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.70
LogP ≤ 55.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-[4-[2-(dimethylamino)ethylamino]butan-2-yloxy]-5-fluoro-4-[[2-(hydroxymethyl)-3-pyridinyl]methylamino]pyridine-3-carbaldehyde;ethane?
The IUPAC name of 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-[4-[2-(dimethylamino)ethylamino]butan-2-yloxy]-5-fluoro-4-[[2-(hydroxymethyl)-3-pyridinyl]methylamino]pyridine-3-carbaldehyde;ethane (CID 177333711) is 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-[4-[2-(dimethylamino)ethylamino]butan-2-yloxy]-5-fluoro-4-[[2-(hydroxymethyl)-3-pyridinyl]methylamino]pyridine-3-carbaldehyde;ethane.
What is the SMILES notation for 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-[4-[2-(dimethylamino)ethylamino]butan-2-yloxy]-5-fluoro-4-[[2-(hydroxymethyl)-3-pyridinyl]methylamino]pyridine-3-carbaldehyde;ethane?
The canonical SMILES for 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-[4-[2-(dimethylamino)ethylamino]butan-2-yloxy]-5-fluoro-4-[[2-(hydroxymethyl)-3-pyridinyl]methylamino]pyridine-3-carbaldehyde;ethane is CC.Cc1c(F)c(N)cc(-c2nc(OC(C)CCNCCN(C)C)c(C=O)c(NCc3cccnc3CO)c2F)c1C(F)(F)F.
What is the InChIKey of 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-[4-[2-(dimethylamino)ethylamino]butan-2-yloxy]-5-fluoro-4-[[2-(hydroxymethyl)-3-pyridinyl]methylamino]pyridine-3-carbaldehyde;ethane?
The InChIKey is BBWZANDEOMSKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F5N6O3.C2H6/c1-16(7-9-36-10-11-40(3)4)43-28-20(14-41)26(38-13-18-6-5-8-37-22(18)15-42)25(31)27(39-28)19-12-21(35)24(30)17(2)23(19)29(32,33)34;1-2/h5-6,8,12,14,16,36,42H,7,9-11,13,15,35H2,1-4H3,(H,38,39);1-2H3.
What are the key properties of 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-[4-[2-(dimethylamino)ethylamino]butan-2-yloxy]-5-fluoro-4-[[2-(hydroxymethyl)-3-pyridinyl]methylamino]pyridine-3-carbaldehyde;ethane?
6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-[4-[2-(dimethylamino)ethylamino]butan-2-yloxy]-5-fluoro-4-[[2-(hydroxymethyl)-3-pyridinyl]methylamino]pyridine-3-carbaldehyde;ethane has a molecular weight of 640.70 g/mol, XLogP of 5.58, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-[4-[2-(dimethylamino)ethylamino]butan-2-yloxy]-5-fluoro-4-[[2-(hydroxymethyl)-3-pyridinyl]methylamino]pyridine-3-carbaldehyde;ethane is sourced from PubChem (CID 177333711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).