4-N-[2-(1-methylpyrazol-3-yl)phenyl]-2-N-(4-morpholin-4-ylphenyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid

C27H27F3N6O3 — CID 117076869

IUPAC4-N-[2-(1-methylpyrazol-3-yl)phenyl]-2-N-(4-morpholin-4-ylphenyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCn1ccc(-c2ccccc2Nc2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H26N6O.C2HF3O2/c1-30-13-11-24(29-30)22-4-2-3-5-23(22)27-20-10-12-26-25(18-20)28-19-6-8-21(9-7-19)31-14-16-32-17-15-31;3-2(4,5)1(6)7/h2-13,18H,14-17H2,1H3,(H2,26,27,28);(H,6,7)
InChIKeyXIXAJXTXRUFQCY-UHFFFAOYSA-N
MW540.55 g/mol
LogP5.44
Rot. Bonds6

About 4-N-[2-(1-methylpyrazol-3-yl)phenyl]-2-N-(4-morpholin-4-ylphenyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid

4-N-[2-(1-methylpyrazol-3-yl)phenyl]-2-N-(4-morpholin-4-ylphenyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 117076869) has the molecular formula C27H27F3N6O3 and a molecular weight of 540.55 g/mol. Its IUPAC name is 4-N-[2-(1-methylpyrazol-3-yl)phenyl]-2-N-(4-morpholin-4-ylphenyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-N-[2-(1-methylpyrazol-3-yl)phenyl]-2-N-(4-morpholin-4-ylphenyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID117076869
Molecular FormulaC27H27F3N6O3
Molecular Weight540.55 g/mol
Exact Mass540.21
IUPAC Name4-N-[2-(1-methylpyrazol-3-yl)phenyl]-2-N-(4-morpholin-4-ylphenyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCn1ccc(-c2ccccc2Nc2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H26N6O.C2HF3O2/c1-30-13-11-24(29-30)22-4-2-3-5-23(22)27-20-10-12-26-25(18-20)28-19-6-8-21(9-7-19)31-14-16-32-17-15-31;3-2(4,5)1(6)7/h2-13,18H,14-17H2,1H3,(H2,26,27,28);(H,6,7)
InChIKeyXIXAJXTXRUFQCY-UHFFFAOYSA-N
XLogP5.44
TPSA104.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.55
LogP ≤ 55.44
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-N-[2-(1-methylpyrazol-3-yl)phenyl]-2-N-(4-morpholin-4-ylphenyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-N-[2-(1-methylpyrazol-3-yl)phenyl]-2-N-(4-morpholin-4-ylphenyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid (CID 117076869) is 4-N-[2-(1-methylpyrazol-3-yl)phenyl]-2-N-(4-morpholin-4-ylphenyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-N-[2-(1-methylpyrazol-3-yl)phenyl]-2-N-(4-morpholin-4-ylphenyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-N-[2-(1-methylpyrazol-3-yl)phenyl]-2-N-(4-morpholin-4-ylphenyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid is Cn1ccc(-c2ccccc2Nc2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-N-[2-(1-methylpyrazol-3-yl)phenyl]-2-N-(4-morpholin-4-ylphenyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is XIXAJXTXRUFQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O.C2HF3O2/c1-30-13-11-24(29-30)22-4-2-3-5-23(22)27-20-10-12-26-25(18-20)28-19-6-8-21(9-7-19)31-14-16-32-17-15-31;3-2(4,5)1(6)7/h2-13,18H,14-17H2,1H3,(H2,26,27,28);(H,6,7).
What are the key properties of 4-N-[2-(1-methylpyrazol-3-yl)phenyl]-2-N-(4-morpholin-4-ylphenyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid?
4-N-[2-(1-methylpyrazol-3-yl)phenyl]-2-N-(4-morpholin-4-ylphenyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 540.55 g/mol, XLogP of 5.44, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(1-methylpyrazol-3-yl)phenyl]-2-N-(4-morpholin-4-ylphenyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117076869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).