6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-2-[1-(2-methylazetidin-2-yl)butan-2-yloxy]pyridine-3-carbaldehyde;methanamine

C23H29F5N4O2 — CID 177333582

IUPAC6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-2-[1-(2-methylazetidin-2-yl)butan-2-yloxy]pyridine-3-carbaldehyde;methanamine
SMILESCCC(CC1(C)CCN1)Oc1nc(-c2cc(N)c(F)c(C)c2C(F)(F)F)c(F)cc1C=O.CN
InChIInChI=1S/C22H24F5N3O2.CH5N/c1-4-13(9-21(3)5-6-29-21)32-20-12(10-31)7-15(23)19(30-20)14-8-16(28)18(24)11(2)17(14)22(25,26)27;1-2/h7-8,10,13,29H,4-6,9,28H2,1-3H3;2H2,1H3
InChIKeyMMYSOZGCRZWBJU-UHFFFAOYSA-N
MW488.50 g/mol
LogP4.62
Rot. Bonds7

About 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-2-[1-(2-methylazetidin-2-yl)butan-2-yloxy]pyridine-3-carbaldehyde;methanamine

6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-2-[1-(2-methylazetidin-2-yl)butan-2-yloxy]pyridine-3-carbaldehyde;methanamine (PubChem CID 177333582) has the molecular formula C23H29F5N4O2 and a molecular weight of 488.50 g/mol. Its IUPAC name is 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-2-[1-(2-methylazetidin-2-yl)butan-2-yloxy]pyridine-3-carbaldehyde;methanamine.

Molecular Properties

Compound Name6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-2-[1-(2-methylazetidin-2-yl)butan-2-yloxy]pyridine-3-carbaldehyde;methanamine
PubChem CID177333582
Molecular FormulaC23H29F5N4O2
Molecular Weight488.50 g/mol
Exact Mass488.22
IUPAC Name6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-2-[1-(2-methylazetidin-2-yl)butan-2-yloxy]pyridine-3-carbaldehyde;methanamine
SMILESCCC(CC1(C)CCN1)Oc1nc(-c2cc(N)c(F)c(C)c2C(F)(F)F)c(F)cc1C=O.CN
InChIInChI=1S/C22H24F5N3O2.CH5N/c1-4-13(9-21(3)5-6-29-21)32-20-12(10-31)7-15(23)19(30-20)14-8-16(28)18(24)11(2)17(14)22(25,26)27;1-2/h7-8,10,13,29H,4-6,9,28H2,1-3H3;2H2,1H3
InChIKeyMMYSOZGCRZWBJU-UHFFFAOYSA-N
XLogP4.62
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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]-5-fluoro-2-[1-(2-methylazetidin-2-yl)butan-2-yloxy]pyridine-3-carbaldehyde;methanamine?
The IUPAC name of 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-2-[1-(2-methylazetidin-2-yl)butan-2-yloxy]pyridine-3-carbaldehyde;methanamine (CID 177333582) is 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-2-[1-(2-methylazetidin-2-yl)butan-2-yloxy]pyridine-3-carbaldehyde;methanamine.
What is the SMILES notation for 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-2-[1-(2-methylazetidin-2-yl)butan-2-yloxy]pyridine-3-carbaldehyde;methanamine?
The canonical SMILES for 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-2-[1-(2-methylazetidin-2-yl)butan-2-yloxy]pyridine-3-carbaldehyde;methanamine is CCC(CC1(C)CCN1)Oc1nc(-c2cc(N)c(F)c(C)c2C(F)(F)F)c(F)cc1C=O.CN.
What is the InChIKey of 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-2-[1-(2-methylazetidin-2-yl)butan-2-yloxy]pyridine-3-carbaldehyde;methanamine?
The InChIKey is MMYSOZGCRZWBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F5N3O2.CH5N/c1-4-13(9-21(3)5-6-29-21)32-20-12(10-31)7-15(23)19(30-20)14-8-16(28)18(24)11(2)17(14)22(25,26)27;1-2/h7-8,10,13,29H,4-6,9,28H2,1-3H3;2H2,1H3.
What are the key properties of 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-2-[1-(2-methylazetidin-2-yl)butan-2-yloxy]pyridine-3-carbaldehyde;methanamine?
6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-2-[1-(2-methylazetidin-2-yl)butan-2-yloxy]pyridine-3-carbaldehyde;methanamine has a molecular weight of 488.50 g/mol, XLogP of 4.62, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-2-[1-(2-methylazetidin-2-yl)butan-2-yloxy]pyridine-3-carbaldehyde;methanamine is sourced from PubChem (CID 177333582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).