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

C21H17ClF4N6O — CID 117075319

IUPAC5-fluoro-2-[[2-(1H-indazol-5-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;hydrochloride
SMILESCNC(=O)c1cc(F)ccc1Nc1cc(Nc2ccc3[nH]ncc3c2)ncc1C(F)(F)F.Cl
InChIInChI=1S/C21H16F4N6O.ClH/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);1H
InChIKeyXMQJWZPSQIWYIN-UHFFFAOYSA-N
MW480.85 g/mol
LogP5.38
Rot. Bonds5

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

5-fluoro-2-[[2-(1H-indazol-5-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;hydrochloride (PubChem CID 117075319) has the molecular formula C21H17ClF4N6O and a molecular weight of 480.85 g/mol. Its IUPAC name is 5-fluoro-2-[[2-(1H-indazol-5-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;hydrochloride.

Molecular Properties

Compound Name5-fluoro-2-[[2-(1H-indazol-5-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;hydrochloride
PubChem CID117075319
Molecular FormulaC21H17ClF4N6O
Molecular Weight480.85 g/mol
Exact Mass480.11
IUPAC Name5-fluoro-2-[[2-(1H-indazol-5-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;hydrochloride
SMILESCNC(=O)c1cc(F)ccc1Nc1cc(Nc2ccc3[nH]ncc3c2)ncc1C(F)(F)F.Cl
InChIInChI=1S/C21H16F4N6O.ClH/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);1H
InChIKeyXMQJWZPSQIWYIN-UHFFFAOYSA-N
XLogP5.38
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.85
LogP ≤ 55.38
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;hydrochloride?
The IUPAC name of 5-fluoro-2-[[2-(1H-indazol-5-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;hydrochloride (CID 117075319) is 5-fluoro-2-[[2-(1H-indazol-5-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;hydrochloride.
What is the SMILES notation for 5-fluoro-2-[[2-(1H-indazol-5-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;hydrochloride?
The canonical SMILES for 5-fluoro-2-[[2-(1H-indazol-5-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;hydrochloride is CNC(=O)c1cc(F)ccc1Nc1cc(Nc2ccc3[nH]ncc3c2)ncc1C(F)(F)F.Cl.
What is the InChIKey of 5-fluoro-2-[[2-(1H-indazol-5-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;hydrochloride?
The InChIKey is XMQJWZPSQIWYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N6O.ClH/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);1H.
What are the key properties of 5-fluoro-2-[[2-(1H-indazol-5-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;hydrochloride?
5-fluoro-2-[[2-(1H-indazol-5-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;hydrochloride has a molecular weight of 480.85 g/mol, XLogP of 5.38, 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;hydrochloride is sourced from PubChem (CID 117075319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).