N-[4-[[3-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]pyridin-2-amine;2,2,2-trifluoroacetic acid

C21H16F3N5O3 — CID 68604886

IUPACN-[4-[[3-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(Nc2ccc(Oc3ncccc3-c3cn[nH]c3)cc2)nc1
InChIInChI=1S/C19H15N5O.C2HF3O2/c1-2-10-20-18(5-1)24-15-6-8-16(9-7-15)25-19-17(4-3-11-21-19)14-12-22-23-13-14;3-2(4,5)1(6)7/h1-13H,(H,20,24)(H,22,23);(H,6,7)
InChIKeyPETOFHCYSRVBLF-UHFFFAOYSA-N
MW443.39 g/mol
LogP5.04
Rot. Bonds5

About N-[4-[[3-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]pyridin-2-amine;2,2,2-trifluoroacetic acid

N-[4-[[3-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]pyridin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 68604886) has the molecular formula C21H16F3N5O3 and a molecular weight of 443.39 g/mol. Its IUPAC name is N-[4-[[3-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]pyridin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[[3-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]pyridin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID68604886
Molecular FormulaC21H16F3N5O3
Molecular Weight443.39 g/mol
Exact Mass443.12
IUPAC NameN-[4-[[3-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(Nc2ccc(Oc3ncccc3-c3cn[nH]c3)cc2)nc1
InChIInChI=1S/C19H15N5O.C2HF3O2/c1-2-10-20-18(5-1)24-15-6-8-16(9-7-15)25-19-17(4-3-11-21-19)14-12-22-23-13-14;3-2(4,5)1(6)7/h1-13H,(H,20,24)(H,22,23);(H,6,7)
InChIKeyPETOFHCYSRVBLF-UHFFFAOYSA-N
XLogP5.04
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.39
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]pyridin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[[3-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]pyridin-2-amine;2,2,2-trifluoroacetic acid (CID 68604886) is N-[4-[[3-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]pyridin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[[3-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]pyridin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[[3-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]pyridin-2-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(Nc2ccc(Oc3ncccc3-c3cn[nH]c3)cc2)nc1.
What is the InChIKey of N-[4-[[3-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]pyridin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is PETOFHCYSRVBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O.C2HF3O2/c1-2-10-20-18(5-1)24-15-6-8-16(9-7-15)25-19-17(4-3-11-21-19)14-12-22-23-13-14;3-2(4,5)1(6)7/h1-13H,(H,20,24)(H,22,23);(H,6,7).
What are the key properties of N-[4-[[3-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]pyridin-2-amine;2,2,2-trifluoroacetic acid?
N-[4-[[3-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]pyridin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 443.39 g/mol, XLogP of 5.04, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]pyridin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68604886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).