2-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C23H23F3N6O4 — CID 117076353

IUPAC2-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1cccnc1Nc1ccnc(Nc2ccc(N3CCOCC3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22N6O2.C2HF3O2/c22-20(28)18-2-1-8-24-21(18)26-16-7-9-23-19(14-16)25-15-3-5-17(6-4-15)27-10-12-29-13-11-27;3-2(4,5)1(6)7/h1-9,14H,10-13H2,(H2,22,28)(H2,23,24,25,26);(H,6,7)
InChIKeyIJGAOCHRVJVSEU-UHFFFAOYSA-N
MW504.47 g/mol
LogP3.53
Rot. Bonds6

About 2-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

2-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 117076353) has the molecular formula C23H23F3N6O4 and a molecular weight of 504.47 g/mol. Its IUPAC name is 2-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID117076353
Molecular FormulaC23H23F3N6O4
Molecular Weight504.47 g/mol
Exact Mass504.17
IUPAC Name2-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1cccnc1Nc1ccnc(Nc2ccc(N3CCOCC3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22N6O2.C2HF3O2/c22-20(28)18-2-1-8-24-21(18)26-16-7-9-23-19(14-16)25-15-3-5-17(6-4-15)27-10-12-29-13-11-27;3-2(4,5)1(6)7/h1-9,14H,10-13H2,(H2,22,28)(H2,23,24,25,26);(H,6,7)
InChIKeyIJGAOCHRVJVSEU-UHFFFAOYSA-N
XLogP3.53
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.47
LogP ≤ 53.53
H-Bond Donors ≤ 54
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 2-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 117076353) is 2-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is NC(=O)c1cccnc1Nc1ccnc(Nc2ccc(N3CCOCC3)cc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is IJGAOCHRVJVSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2.C2HF3O2/c22-20(28)18-2-1-8-24-21(18)26-16-7-9-23-19(14-16)25-15-3-5-17(6-4-15)27-10-12-29-13-11-27;3-2(4,5)1(6)7/h1-9,14H,10-13H2,(H2,22,28)(H2,23,24,25,26);(H,6,7).
What are the key properties of 2-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
2-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 504.47 g/mol, XLogP of 3.53, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117076353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).