2-[[5-methyl-2-(pyridin-4-ylamino)-4-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid

C20H18F3N5O3 — CID 117076912

IUPAC2-[[5-methyl-2-(pyridin-4-ylamino)-4-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid
SMILESCc1cnc(Nc2ccncc2)cc1Nc1ccccc1C(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H17N5O.C2HF3O2/c1-12-11-21-17(22-13-6-8-20-9-7-13)10-16(12)23-15-5-3-2-4-14(15)18(19)24;3-2(4,5)1(6)7/h2-11H,1H3,(H2,19,24)(H2,20,21,22,23);(H,6,7)
InChIKeyKUIALUPHFBEIKU-UHFFFAOYSA-N
MW433.39 g/mol
LogP4.00
Rot. Bonds5

About 2-[[5-methyl-2-(pyridin-4-ylamino)-4-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid

2-[[5-methyl-2-(pyridin-4-ylamino)-4-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 117076912) has the molecular formula C20H18F3N5O3 and a molecular weight of 433.39 g/mol. Its IUPAC name is 2-[[5-methyl-2-(pyridin-4-ylamino)-4-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[5-methyl-2-(pyridin-4-ylamino)-4-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid
PubChem CID117076912
Molecular FormulaC20H18F3N5O3
Molecular Weight433.39 g/mol
Exact Mass433.14
IUPAC Name2-[[5-methyl-2-(pyridin-4-ylamino)-4-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid
SMILESCc1cnc(Nc2ccncc2)cc1Nc1ccccc1C(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H17N5O.C2HF3O2/c1-12-11-21-17(22-13-6-8-20-9-7-13)10-16(12)23-15-5-3-2-4-14(15)18(19)24;3-2(4,5)1(6)7/h2-11H,1H3,(H2,19,24)(H2,20,21,22,23);(H,6,7)
InChIKeyKUIALUPHFBEIKU-UHFFFAOYSA-N
XLogP4.00
TPSA130.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[[5-methyl-2-(pyridin-4-ylamino)-4-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[[5-methyl-2-(pyridin-3-ylamino)-4-pyridinyl]amino]benzamide
CID 117076911
2-[[2-(pyridin-3-ylamino)-4-pyridinyl]amino]benzamide
CID 117077466
2-[4-(trifluoromethyl)anilino]benzamide
CID 71461991
2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid
CID 117076920
1-[2-(pyridin-4-ylamino)phenyl]ethanone
CID 82536637
2-[[2-(4-methylphenyl)-4-pyridinyl]amino]benzamide
CID 117077072
2-[[6-[(6-methylpyrazin-2-yl)amino]pyrimidin-4-yl]amino]benzamide
CID 172624241
4-(2-carbamoylanilino)-N-ethyl-6-[(5-fluoro-2-pyridinyl)amino]pyridine-3-carboxamide;4-(2-carbamoylanilino)-6-[(5-fluoro-2-pyridinyl)amino]pyridine-3-carboxylic acid;methane
CID 144625201
ethane;2-[3-(trifluoromethyl)anilino]benzamide
CID 142468111
4-N-(2-aminophenyl)-5-methyl-2-N-pyridin-2-ylpyridine-2,4-diamine
CID 167009507
N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 117075706
2-[[2-[(2,5-dimethylpyrazol-3-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-3-methylbenzamide
CID 66992529

Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-2-(pyridin-4-ylamino)-4-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[5-methyl-2-(pyridin-4-ylamino)-4-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid (CID 117076912) is 2-[[5-methyl-2-(pyridin-4-ylamino)-4-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[5-methyl-2-(pyridin-4-ylamino)-4-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[5-methyl-2-(pyridin-4-ylamino)-4-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid is Cc1cnc(Nc2ccncc2)cc1Nc1ccccc1C(N)=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[5-methyl-2-(pyridin-4-ylamino)-4-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is KUIALUPHFBEIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O.C2HF3O2/c1-12-11-21-17(22-13-6-8-20-9-7-13)10-16(12)23-15-5-3-2-4-14(15)18(19)24;3-2(4,5)1(6)7/h2-11H,1H3,(H2,19,24)(H2,20,21,22,23);(H,6,7).
What are the key properties of 2-[[5-methyl-2-(pyridin-4-ylamino)-4-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid?
2-[[5-methyl-2-(pyridin-4-ylamino)-4-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 433.39 g/mol, XLogP of 4.00, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-2-(pyridin-4-ylamino)-4-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117076912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).