[2-[1-[(2,4-difluorophenyl)methyl]-3-methylindol-4-yl]oxy-4-pyridinyl]methanamine;2,2,2-trifluoroacetic acid

C24H20F5N3O3 — CID 122516292

IUPAC[2-[1-[(2,4-difluorophenyl)methyl]-3-methylindol-4-yl]oxy-4-pyridinyl]methanamine;2,2,2-trifluoroacetic acid
SMILESCc1cn(Cc2ccc(F)cc2F)c2cccc(Oc3cc(CN)ccn3)c12.O=C(O)C(F)(F)F
InChIInChI=1S/C22H19F2N3O.C2HF3O2/c1-14-12-27(13-16-5-6-17(23)10-18(16)24)19-3-2-4-20(22(14)19)28-21-9-15(11-25)7-8-26-21;3-2(4,5)1(6)7/h2-10,12H,11,13,25H2,1H3;(H,6,7)
InChIKeyYAAULZNHHUUZCZ-UHFFFAOYSA-N
MW493.43 g/mol
LogP5.56
Rot. Bonds5

About [2-[1-[(2,4-difluorophenyl)methyl]-3-methylindol-4-yl]oxy-4-pyridinyl]methanamine;2,2,2-trifluoroacetic acid

[2-[1-[(2,4-difluorophenyl)methyl]-3-methylindol-4-yl]oxy-4-pyridinyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 122516292) has the molecular formula C24H20F5N3O3 and a molecular weight of 493.43 g/mol. Its IUPAC name is [2-[1-[(2,4-difluorophenyl)methyl]-3-methylindol-4-yl]oxy-4-pyridinyl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[2-[1-[(2,4-difluorophenyl)methyl]-3-methylindol-4-yl]oxy-4-pyridinyl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID122516292
Molecular FormulaC24H20F5N3O3
Molecular Weight493.43 g/mol
Exact Mass493.14
IUPAC Name[2-[1-[(2,4-difluorophenyl)methyl]-3-methylindol-4-yl]oxy-4-pyridinyl]methanamine;2,2,2-trifluoroacetic acid
SMILESCc1cn(Cc2ccc(F)cc2F)c2cccc(Oc3cc(CN)ccn3)c12.O=C(O)C(F)(F)F
InChIInChI=1S/C22H19F2N3O.C2HF3O2/c1-14-12-27(13-16-5-6-17(23)10-18(16)24)19-3-2-4-20(22(14)19)28-21-9-15(11-25)7-8-26-21;3-2(4,5)1(6)7/h2-10,12H,11,13,25H2,1H3;(H,6,7)
InChIKeyYAAULZNHHUUZCZ-UHFFFAOYSA-N
XLogP5.56
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.43
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[(2,4-difluorophenyl)methyl]-3-methylindol-4-yl]oxy-4-pyridinyl]methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of [2-[1-[(2,4-difluorophenyl)methyl]-3-methylindol-4-yl]oxy-4-pyridinyl]methanamine;2,2,2-trifluoroacetic acid (CID 122516292) is [2-[1-[(2,4-difluorophenyl)methyl]-3-methylindol-4-yl]oxy-4-pyridinyl]methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [2-[1-[(2,4-difluorophenyl)methyl]-3-methylindol-4-yl]oxy-4-pyridinyl]methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for [2-[1-[(2,4-difluorophenyl)methyl]-3-methylindol-4-yl]oxy-4-pyridinyl]methanamine;2,2,2-trifluoroacetic acid is Cc1cn(Cc2ccc(F)cc2F)c2cccc(Oc3cc(CN)ccn3)c12.O=C(O)C(F)(F)F.
What is the InChIKey of [2-[1-[(2,4-difluorophenyl)methyl]-3-methylindol-4-yl]oxy-4-pyridinyl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is YAAULZNHHUUZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O.C2HF3O2/c1-14-12-27(13-16-5-6-17(23)10-18(16)24)19-3-2-4-20(22(14)19)28-21-9-15(11-25)7-8-26-21;3-2(4,5)1(6)7/h2-10,12H,11,13,25H2,1H3;(H,6,7).
What are the key properties of [2-[1-[(2,4-difluorophenyl)methyl]-3-methylindol-4-yl]oxy-4-pyridinyl]methanamine;2,2,2-trifluoroacetic acid?
[2-[1-[(2,4-difluorophenyl)methyl]-3-methylindol-4-yl]oxy-4-pyridinyl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 493.43 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[(2,4-difluorophenyl)methyl]-3-methylindol-4-yl]oxy-4-pyridinyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122516292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).