1-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid

C21H21F3N6O4 — CID 117076685

IUPAC1-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1cnn(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20N6O2.C2HF3O2/c20-19(26)14-12-22-25(13-14)17-5-6-21-18(11-17)23-15-1-3-16(4-2-15)24-7-9-27-10-8-24;3-2(4,5)1(6)7/h1-6,11-13H,7-10H2,(H2,20,26)(H,21,23);(H,6,7)
InChIKeyIXLOXLLHTBKXAD-UHFFFAOYSA-N
MW478.43 g/mol
LogP2.58
Rot. Bonds5

About 1-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid

1-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 117076685) has the molecular formula C21H21F3N6O4 and a molecular weight of 478.43 g/mol. Its IUPAC name is 1-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID117076685
Molecular FormulaC21H21F3N6O4
Molecular Weight478.43 g/mol
Exact Mass478.16
IUPAC Name1-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1cnn(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20N6O2.C2HF3O2/c20-19(26)14-12-22-25(13-14)17-5-6-21-18(11-17)23-15-1-3-16(4-2-15)24-7-9-27-10-8-24;3-2(4,5)1(6)7/h1-6,11-13H,7-10H2,(H2,20,26)(H,21,23);(H,6,7)
InChIKeyIXLOXLLHTBKXAD-UHFFFAOYSA-N
XLogP2.58
TPSA135.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.43
LogP ≤ 52.58
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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Related Compounds

N-(4-morpholin-4-ylphenyl)-4-(2-phenylimidazol-1-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid
CID 117076818
1-[2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-4-pyridinyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 117076808
bis(2,2,2-trifluoroacetic acid);2,2,2-trifluoro-1-[6-(4-morpholin-4-ylanilino)-3-pyridinyl]ethanone
CID 171930495
2-methylsulfanyl-4-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 117076405
4-N-(1,3-benzothiazol-2-yl)-2-N-(4-morpholin-4-ylphenyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 117076612
4-(3-aminopyrazol-1-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine
CID 117076740
2-N-(4-morpholin-4-ylphenyl)pyridine-2,4-diamine
CID 63179153
4-[[4-(4-chlorophenyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid
CID 117072918
1-(2-chloro-4-pyridinyl)pyrazole-4-carboxamide
CID 64781605
4-[(6-morpholin-4-ylpyrimidin-4-yl)amino]benzoic acid
CID 113192860
1-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-N-(2-morpholin-4-ylethyl)pyrazole-3-carboxamide
CID 117076864
2-(4-morpholin-4-ylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 117092220

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 117076685) is 1-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid is NC(=O)c1cnn(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is IXLOXLLHTBKXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2.C2HF3O2/c20-19(26)14-12-22-25(13-14)17-5-6-21-18(11-17)23-15-1-3-16(4-2-15)24-7-9-27-10-8-24;3-2(4,5)1(6)7/h1-6,11-13H,7-10H2,(H2,20,26)(H,21,23);(H,6,7).
What are the key properties of 1-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
1-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 478.43 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117076685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).