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

C21H22F3N5O3 — CID 117076736

IUPAC4-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESCn1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N5O.C2HF3O2/c1-23-14-16(13-21-23)15-6-7-20-19(12-15)22-17-2-4-18(5-3-17)24-8-10-25-11-9-24;3-2(4,5)1(6)7/h2-7,12-14H,8-11H2,1H3,(H,20,22);(H,6,7)
InChIKeyGMAHGTOWJVULHT-UHFFFAOYSA-N
MW449.43 g/mol
LogP3.70
Rot. Bonds4

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

4-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 117076736) has the molecular formula C21H22F3N5O3 and a molecular weight of 449.43 g/mol. Its IUPAC name is 4-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID117076736
Molecular FormulaC21H22F3N5O3
Molecular Weight449.43 g/mol
Exact Mass449.17
IUPAC Name4-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESCn1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N5O.C2HF3O2/c1-23-14-16(13-21-23)15-6-7-20-19(12-15)22-17-2-4-18(5-3-17)24-8-10-25-11-9-24;3-2(4,5)1(6)7/h2-7,12-14H,8-11H2,1H3,(H,20,22);(H,6,7)
InChIKeyGMAHGTOWJVULHT-UHFFFAOYSA-N
XLogP3.70
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 53.70
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 4-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid (CID 117076736) is 4-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid is Cn1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is GMAHGTOWJVULHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O.C2HF3O2/c1-23-14-16(13-21-23)15-6-7-20-19(12-15)22-17-2-4-18(5-3-17)24-8-10-25-11-9-24;3-2(4,5)1(6)7/h2-7,12-14H,8-11H2,1H3,(H,20,22);(H,6,7).
What are the key properties of 4-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid?
4-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 449.43 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117076736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).