N-(4-morpholin-4-ylphenyl)-4-pyrazol-1-ylpyridin-2-amine;2,2,2-trifluoroacetic acid

C20H20F3N5O3 — CID 117076638

IUPACN-(4-morpholin-4-ylphenyl)-4-pyrazol-1-ylpyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnn(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)c1
InChIInChI=1S/C18H19N5O.C2HF3O2/c1-7-20-23(9-1)17-6-8-19-18(14-17)21-15-2-4-16(5-3-15)22-10-12-24-13-11-22;3-2(4,5)1(6)7/h1-9,14H,10-13H2,(H,19,21);(H,6,7)
InChIKeyUFUCKHKTUBRLHE-UHFFFAOYSA-N
MW435.41 g/mol
LogP3.48
Rot. Bonds4

About N-(4-morpholin-4-ylphenyl)-4-pyrazol-1-ylpyridin-2-amine;2,2,2-trifluoroacetic acid

N-(4-morpholin-4-ylphenyl)-4-pyrazol-1-ylpyridin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 117076638) has the molecular formula C20H20F3N5O3 and a molecular weight of 435.41 g/mol. Its IUPAC name is N-(4-morpholin-4-ylphenyl)-4-pyrazol-1-ylpyridin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(4-morpholin-4-ylphenyl)-4-pyrazol-1-ylpyridin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID117076638
Molecular FormulaC20H20F3N5O3
Molecular Weight435.41 g/mol
Exact Mass435.15
IUPAC NameN-(4-morpholin-4-ylphenyl)-4-pyrazol-1-ylpyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnn(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)c1
InChIInChI=1S/C18H19N5O.C2HF3O2/c1-7-20-23(9-1)17-6-8-19-18(14-17)21-15-2-4-16(5-3-15)22-10-12-24-13-11-22;3-2(4,5)1(6)7/h1-9,14H,10-13H2,(H,19,21);(H,6,7)
InChIKeyUFUCKHKTUBRLHE-UHFFFAOYSA-N
XLogP3.48
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-morpholin-4-ylphenyl)-4-pyrazol-1-ylpyridin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(4-morpholin-4-ylphenyl)-4-pyrazol-1-ylpyridin-2-amine;2,2,2-trifluoroacetic acid (CID 117076638) is N-(4-morpholin-4-ylphenyl)-4-pyrazol-1-ylpyridin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(4-morpholin-4-ylphenyl)-4-pyrazol-1-ylpyridin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(4-morpholin-4-ylphenyl)-4-pyrazol-1-ylpyridin-2-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnn(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)c1.
What is the InChIKey of N-(4-morpholin-4-ylphenyl)-4-pyrazol-1-ylpyridin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is UFUCKHKTUBRLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O.C2HF3O2/c1-7-20-23(9-1)17-6-8-19-18(14-17)21-15-2-4-16(5-3-15)22-10-12-24-13-11-22;3-2(4,5)1(6)7/h1-9,14H,10-13H2,(H,19,21);(H,6,7).
What are the key properties of N-(4-morpholin-4-ylphenyl)-4-pyrazol-1-ylpyridin-2-amine;2,2,2-trifluoroacetic acid?
N-(4-morpholin-4-ylphenyl)-4-pyrazol-1-ylpyridin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 435.41 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-morpholin-4-ylphenyl)-4-pyrazol-1-ylpyridin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117076638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).