4-(4-aminopyrazol-1-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid

C20H21F3N6O3 — CID 117076683

IUPAC4-(4-aminopyrazol-1-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESNc1cnn(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N6O.C2HF3O2/c19-14-12-21-24(13-14)17-5-6-20-18(11-17)22-15-1-3-16(4-2-15)23-7-9-25-10-8-23;3-2(4,5)1(6)7/h1-6,11-13H,7-10,19H2,(H,20,22);(H,6,7)
InChIKeyVHAXSXBCEWXDBY-UHFFFAOYSA-N
MW450.42 g/mol
LogP3.06
Rot. Bonds4

About 4-(4-aminopyrazol-1-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid

4-(4-aminopyrazol-1-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 117076683) has the molecular formula C20H21F3N6O3 and a molecular weight of 450.42 g/mol. Its IUPAC name is 4-(4-aminopyrazol-1-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(4-aminopyrazol-1-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID117076683
Molecular FormulaC20H21F3N6O3
Molecular Weight450.42 g/mol
Exact Mass450.16
IUPAC Name4-(4-aminopyrazol-1-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESNc1cnn(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N6O.C2HF3O2/c19-14-12-21-24(13-14)17-5-6-20-18(11-17)22-15-1-3-16(4-2-15)23-7-9-25-10-8-23;3-2(4,5)1(6)7/h1-6,11-13H,7-10,19H2,(H,20,22);(H,6,7)
InChIKeyVHAXSXBCEWXDBY-UHFFFAOYSA-N
XLogP3.06
TPSA118.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 4-(4-aminopyrazol-1-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(4-aminopyrazol-1-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid (CID 117076683) is 4-(4-aminopyrazol-1-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(4-aminopyrazol-1-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(4-aminopyrazol-1-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid is Nc1cnn(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(4-aminopyrazol-1-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is VHAXSXBCEWXDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O.C2HF3O2/c19-14-12-21-24(13-14)17-5-6-20-18(11-17)22-15-1-3-16(4-2-15)23-7-9-25-10-8-23;3-2(4,5)1(6)7/h1-6,11-13H,7-10,19H2,(H,20,22);(H,6,7).
What are the key properties of 4-(4-aminopyrazol-1-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid?
4-(4-aminopyrazol-1-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 450.42 g/mol, XLogP of 3.06, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminopyrazol-1-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117076683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).