6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-butan-2-yloxy-5-fluoro-4-(1,3-oxazol-2-ylmethylamino)pyridine-3-carbaldehyde;ethane;N-methyl-2-(methylideneamino)ethanamine

C28H37F5N6O3 — CID 177333491

IUPAC6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-butan-2-yloxy-5-fluoro-4-(1,3-oxazol-2-ylmethylamino)pyridine-3-carbaldehyde;ethane;N-methyl-2-(methylideneamino)ethanamine
SMILESC=NCCNC.CC.CCC(C)Oc1nc(-c2cc(N)c(F)c(C)c2C(F)(F)F)c(F)c(NCc2ncco2)c1C=O
InChIInChI=1S/C22H21F5N4O3.C4H10N2.C2H6/c1-4-10(2)34-21-13(9-32)19(30-8-15-29-5-6-33-15)18(24)20(31-21)12-7-14(28)17(23)11(3)16(12)22(25,26)27;1-5-3-4-6-2;1-2/h5-7,9-10H,4,8,28H2,1-3H3,(H,30,31);6H,1,3-4H2,2H3;1-2H3
InChIKeyUKUYKKXQVOXQNQ-UHFFFAOYSA-N
MW600.63 g/mol
LogP6.46
Rot. Bonds11

About 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-butan-2-yloxy-5-fluoro-4-(1,3-oxazol-2-ylmethylamino)pyridine-3-carbaldehyde;ethane;N-methyl-2-(methylideneamino)ethanamine

6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-butan-2-yloxy-5-fluoro-4-(1,3-oxazol-2-ylmethylamino)pyridine-3-carbaldehyde;ethane;N-methyl-2-(methylideneamino)ethanamine (PubChem CID 177333491) has the molecular formula C28H37F5N6O3 and a molecular weight of 600.63 g/mol. Its IUPAC name is 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-butan-2-yloxy-5-fluoro-4-(1,3-oxazol-2-ylmethylamino)pyridine-3-carbaldehyde;ethane;N-methyl-2-(methylideneamino)ethanamine.

Molecular Properties

Compound Name6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-butan-2-yloxy-5-fluoro-4-(1,3-oxazol-2-ylmethylamino)pyridine-3-carbaldehyde;ethane;N-methyl-2-(methylideneamino)ethanamine
PubChem CID177333491
Molecular FormulaC28H37F5N6O3
Molecular Weight600.63 g/mol
Exact Mass600.28
IUPAC Name6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-butan-2-yloxy-5-fluoro-4-(1,3-oxazol-2-ylmethylamino)pyridine-3-carbaldehyde;ethane;N-methyl-2-(methylideneamino)ethanamine
SMILESC=NCCNC.CC.CCC(C)Oc1nc(-c2cc(N)c(F)c(C)c2C(F)(F)F)c(F)c(NCc2ncco2)c1C=O
InChIInChI=1S/C22H21F5N4O3.C4H10N2.C2H6/c1-4-10(2)34-21-13(9-32)19(30-8-15-29-5-6-33-15)18(24)20(31-21)12-7-14(28)17(23)11(3)16(12)22(25,26)27;1-5-3-4-6-2;1-2/h5-7,9-10H,4,8,28H2,1-3H3,(H,30,31);6H,1,3-4H2,2H3;1-2H3
InChIKeyUKUYKKXQVOXQNQ-UHFFFAOYSA-N
XLogP6.46
TPSA127.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.63
LogP ≤ 56.46
H-Bond Donors ≤ 53
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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-butan-2-yloxy-5-fluoro-4-(1,3-oxazol-2-ylmethylamino)pyridine-3-carbaldehyde;ethane;N-methyl-2-(methylideneamino)ethanamine with MolForge

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Related Compounds

2-phenyl-5-[4-(pyridine-4-carbonylamino)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide
CID 70166957
2-phenyl-5-[4-(pyridine-3-carbonylamino)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide
CID 70168261
N-benzyl-2-phenyl-5-[4-(pyridine-3-carbonylamino)phenyl]-N-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 70168264
N-[2-[(3S)-3-[methyl-[4-[5-(1,3-oxazol-2-yl)-2-pyridinyl]cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 70953491
N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)pyridin-2-yl]ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 87342724
N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 87342725
N-[(1R)-1-[5-(trifluoromethoxy)-2-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 153516191
6-(2-ethoxy-3-pyridinyl)-3-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-2-methylpyrrolidin-1-yl]-N-pyrrolidin-3-ylpyridine-2-carboxamide
CID 172282638
6-(2-ethoxy-3-pyridinyl)-3-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]-N-(1-methylazetidin-3-yl)pyridine-2-carboxamide
CID 172282644
6-(2-ethoxy-3-pyridinyl)-3-[(2R,4S)-4-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-2-methylpyrrolidin-1-yl]-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide
CID 172282649
5-(4-acetamidophenyl)-N-[3-(5-fluoro-3-pyridinyl)propyl]-1,3-oxazole-4-carboxamide
CID 176672708
5-(4-aminophenyl)-N-[3-(5-fluoro-3-pyridinyl)propyl]-1,3-oxazole-4-carboxamide
CID 176672814

Frequently Asked Questions

What is the IUPAC name of 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-butan-2-yloxy-5-fluoro-4-(1,3-oxazol-2-ylmethylamino)pyridine-3-carbaldehyde;ethane;N-methyl-2-(methylideneamino)ethanamine?
The IUPAC name of 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-butan-2-yloxy-5-fluoro-4-(1,3-oxazol-2-ylmethylamino)pyridine-3-carbaldehyde;ethane;N-methyl-2-(methylideneamino)ethanamine (CID 177333491) is 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-butan-2-yloxy-5-fluoro-4-(1,3-oxazol-2-ylmethylamino)pyridine-3-carbaldehyde;ethane;N-methyl-2-(methylideneamino)ethanamine.
What is the SMILES notation for 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-butan-2-yloxy-5-fluoro-4-(1,3-oxazol-2-ylmethylamino)pyridine-3-carbaldehyde;ethane;N-methyl-2-(methylideneamino)ethanamine?
The canonical SMILES for 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-butan-2-yloxy-5-fluoro-4-(1,3-oxazol-2-ylmethylamino)pyridine-3-carbaldehyde;ethane;N-methyl-2-(methylideneamino)ethanamine is C=NCCNC.CC.CCC(C)Oc1nc(-c2cc(N)c(F)c(C)c2C(F)(F)F)c(F)c(NCc2ncco2)c1C=O.
What is the InChIKey of 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-butan-2-yloxy-5-fluoro-4-(1,3-oxazol-2-ylmethylamino)pyridine-3-carbaldehyde;ethane;N-methyl-2-(methylideneamino)ethanamine?
The InChIKey is UKUYKKXQVOXQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F5N4O3.C4H10N2.C2H6/c1-4-10(2)34-21-13(9-32)19(30-8-15-29-5-6-33-15)18(24)20(31-21)12-7-14(28)17(23)11(3)16(12)22(25,26)27;1-5-3-4-6-2;1-2/h5-7,9-10H,4,8,28H2,1-3H3,(H,30,31);6H,1,3-4H2,2H3;1-2H3.
What are the key properties of 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-butan-2-yloxy-5-fluoro-4-(1,3-oxazol-2-ylmethylamino)pyridine-3-carbaldehyde;ethane;N-methyl-2-(methylideneamino)ethanamine?
6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-butan-2-yloxy-5-fluoro-4-(1,3-oxazol-2-ylmethylamino)pyridine-3-carbaldehyde;ethane;N-methyl-2-(methylideneamino)ethanamine has a molecular weight of 600.63 g/mol, XLogP of 6.46, 11 rotatable bonds, 3 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-butan-2-yloxy-5-fluoro-4-(1,3-oxazol-2-ylmethylamino)pyridine-3-carbaldehyde;ethane;N-methyl-2-(methylideneamino)ethanamine is sourced from PubChem (CID 177333491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).