2-[3-[[2-cyano-3-(trifluoromethyl)-4-pyridinyl]amino]phenyl]-4-(pyridin-4-ylamino)benzamide

C25H17F3N6O — CID 175884701

IUPAC2-[3-[[2-cyano-3-(trifluoromethyl)-4-pyridinyl]amino]phenyl]-4-(pyridin-4-ylamino)benzamide
SMILESN#Cc1nccc(Nc2cccc(-c3cc(Nc4ccncc4)ccc3C(N)=O)c2)c1C(F)(F)F
InChIInChI=1S/C25H17F3N6O/c26-25(27,28)23-21(8-11-32-22(23)14-29)34-17-3-1-2-15(12-17)20-13-18(4-5-19(20)24(30)35)33-16-6-9-31-10-7-16/h1-13H,(H2,30,35)(H,31,33)(H,32,34)
InChIKeyBRKLXEHUOOTVGD-UHFFFAOYSA-N
MW474.45 g/mol
LogP5.62
Rot. Bonds6

About 2-[3-[[2-cyano-3-(trifluoromethyl)-4-pyridinyl]amino]phenyl]-4-(pyridin-4-ylamino)benzamide

2-[3-[[2-cyano-3-(trifluoromethyl)-4-pyridinyl]amino]phenyl]-4-(pyridin-4-ylamino)benzamide (PubChem CID 175884701) has the molecular formula C25H17F3N6O and a molecular weight of 474.45 g/mol. Its IUPAC name is 2-[3-[[2-cyano-3-(trifluoromethyl)-4-pyridinyl]amino]phenyl]-4-(pyridin-4-ylamino)benzamide.

Molecular Properties

Compound Name2-[3-[[2-cyano-3-(trifluoromethyl)-4-pyridinyl]amino]phenyl]-4-(pyridin-4-ylamino)benzamide
PubChem CID175884701
Molecular FormulaC25H17F3N6O
Molecular Weight474.45 g/mol
Exact Mass474.14
IUPAC Name2-[3-[[2-cyano-3-(trifluoromethyl)-4-pyridinyl]amino]phenyl]-4-(pyridin-4-ylamino)benzamide
SMILESN#Cc1nccc(Nc2cccc(-c3cc(Nc4ccncc4)ccc3C(N)=O)c2)c1C(F)(F)F
InChIInChI=1S/C25H17F3N6O/c26-25(27,28)23-21(8-11-32-22(23)14-29)34-17-3-1-2-15(12-17)20-13-18(4-5-19(20)24(30)35)33-16-6-9-31-10-7-16/h1-13H,(H2,30,35)(H,31,33)(H,32,34)
InChIKeyBRKLXEHUOOTVGD-UHFFFAOYSA-N
XLogP5.62
TPSA116.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.45
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-N-[3-[[2-cyano-3-(trifluoromethyl)-4-pyridinyl]amino]phenyl]benzamide
CID 170228786
3-[(5-cyanoquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide
CID 166832939
2-(3-phenylanilino)benzamide
CID 44596232
2-[4-(trifluoromethyl)anilino]benzamide
CID 71461991
4-(naphthalen-2-ylamino)-2-phenylbenzamide
CID 164543764
ethane;2-[3-(trifluoromethyl)anilino]benzamide
CID 142468111
3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide
CID 129010764
4-[(2-methyl-4-pyridinyl)amino]benzamide
CID 90134463
3-[3-(trifluoromethyl)anilino]pyrazine-2-carbonitrile
CID 62685374
2-[4-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 12812716
6-(3-anilinophenyl)pyridine-3-carboxamide
CID 174715088
2-[[2-(pyridin-3-ylamino)-4-pyridinyl]amino]benzamide
CID 117077466

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-cyano-3-(trifluoromethyl)-4-pyridinyl]amino]phenyl]-4-(pyridin-4-ylamino)benzamide?
The IUPAC name of 2-[3-[[2-cyano-3-(trifluoromethyl)-4-pyridinyl]amino]phenyl]-4-(pyridin-4-ylamino)benzamide (CID 175884701) is 2-[3-[[2-cyano-3-(trifluoromethyl)-4-pyridinyl]amino]phenyl]-4-(pyridin-4-ylamino)benzamide.
What is the SMILES notation for 2-[3-[[2-cyano-3-(trifluoromethyl)-4-pyridinyl]amino]phenyl]-4-(pyridin-4-ylamino)benzamide?
The canonical SMILES for 2-[3-[[2-cyano-3-(trifluoromethyl)-4-pyridinyl]amino]phenyl]-4-(pyridin-4-ylamino)benzamide is N#Cc1nccc(Nc2cccc(-c3cc(Nc4ccncc4)ccc3C(N)=O)c2)c1C(F)(F)F.
What is the InChIKey of 2-[3-[[2-cyano-3-(trifluoromethyl)-4-pyridinyl]amino]phenyl]-4-(pyridin-4-ylamino)benzamide?
The InChIKey is BRKLXEHUOOTVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N6O/c26-25(27,28)23-21(8-11-32-22(23)14-29)34-17-3-1-2-15(12-17)20-13-18(4-5-19(20)24(30)35)33-16-6-9-31-10-7-16/h1-13H,(H2,30,35)(H,31,33)(H,32,34).
What are the key properties of 2-[3-[[2-cyano-3-(trifluoromethyl)-4-pyridinyl]amino]phenyl]-4-(pyridin-4-ylamino)benzamide?
2-[3-[[2-cyano-3-(trifluoromethyl)-4-pyridinyl]amino]phenyl]-4-(pyridin-4-ylamino)benzamide has a molecular weight of 474.45 g/mol, XLogP of 5.62, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-cyano-3-(trifluoromethyl)-4-pyridinyl]amino]phenyl]-4-(pyridin-4-ylamino)benzamide is sourced from PubChem (CID 175884701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).