5-fluoro-2-[[2-(1H-indazol-5-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide

C21H16F4N6O — CID 66958439

IUPAC5-fluoro-2-[[2-(1H-indazol-5-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cc(F)ccc1Nc1cc(Nc2ccc3[nH]ncc3c2)ncc1C(F)(F)F
InChIInChI=1S/C21H16F4N6O/c1-26-20(32)14-7-12(22)2-4-17(14)30-18-8-19(27-10-15(18)21(23,24)25)29-13-3-5-16-11(6-13)9-28-31-16/h2-10H,1H3,(H,26,32)(H,28,31)(H2,27,29,30)
InChIKeySSBLNEQRGILPEC-UHFFFAOYSA-N
MW444.39 g/mol
LogP4.96
Rot. Bonds5

About 5-fluoro-2-[[2-(1H-indazol-5-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide

5-fluoro-2-[[2-(1H-indazol-5-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide (PubChem CID 66958439) has the molecular formula C21H16F4N6O and a molecular weight of 444.39 g/mol. Its IUPAC name is 5-fluoro-2-[[2-(1H-indazol-5-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name5-fluoro-2-[[2-(1H-indazol-5-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide
PubChem CID66958439
Molecular FormulaC21H16F4N6O
Molecular Weight444.39 g/mol
Exact Mass444.13
IUPAC Name5-fluoro-2-[[2-(1H-indazol-5-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cc(F)ccc1Nc1cc(Nc2ccc3[nH]ncc3c2)ncc1C(F)(F)F
InChIInChI=1S/C21H16F4N6O/c1-26-20(32)14-7-12(22)2-4-17(14)30-18-8-19(27-10-15(18)21(23,24)25)29-13-3-5-16-11(6-13)9-28-31-16/h2-10H,1H3,(H,26,32)(H,28,31)(H2,27,29,30)
InChIKeySSBLNEQRGILPEC-UHFFFAOYSA-N
XLogP4.96
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[2-(1H-indazol-5-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide?
The IUPAC name of 5-fluoro-2-[[2-(1H-indazol-5-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide (CID 66958439) is 5-fluoro-2-[[2-(1H-indazol-5-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide.
What is the SMILES notation for 5-fluoro-2-[[2-(1H-indazol-5-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide?
The canonical SMILES for 5-fluoro-2-[[2-(1H-indazol-5-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide is CNC(=O)c1cc(F)ccc1Nc1cc(Nc2ccc3[nH]ncc3c2)ncc1C(F)(F)F.
What is the InChIKey of 5-fluoro-2-[[2-(1H-indazol-5-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide?
The InChIKey is SSBLNEQRGILPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N6O/c1-26-20(32)14-7-12(22)2-4-17(14)30-18-8-19(27-10-15(18)21(23,24)25)29-13-3-5-16-11(6-13)9-28-31-16/h2-10H,1H3,(H,26,32)(H,28,31)(H2,27,29,30).
What are the key properties of 5-fluoro-2-[[2-(1H-indazol-5-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide?
5-fluoro-2-[[2-(1H-indazol-5-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide has a molecular weight of 444.39 g/mol, XLogP of 4.96, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[2-(1H-indazol-5-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide is sourced from PubChem (CID 66958439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).