3-bromo-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-1H-indazol-5-yl]-2,6-dimethylbenzamide

C20H16BrF2N5O — CID 155482200

IUPAC3-bromo-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-1H-indazol-5-yl]-2,6-dimethylbenzamide
SMILESCc1ccc(Br)c(C)c1C(=O)Nc1ccc2[nH]nc(-c3cnn(C(F)F)c3)c2c1
InChIInChI=1S/C20H16BrF2N5O/c1-10-3-5-15(21)11(2)17(10)19(29)25-13-4-6-16-14(7-13)18(27-26-16)12-8-24-28(9-12)20(22)23/h3-9,20H,1-2H3,(H,25,29)(H,26,27)
InChIKeyAGXRRYYCSAPMGH-UHFFFAOYSA-N
MW460.28 g/mol
LogP5.45
Rot. Bonds4

About 3-bromo-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-1H-indazol-5-yl]-2,6-dimethylbenzamide

3-bromo-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-1H-indazol-5-yl]-2,6-dimethylbenzamide (PubChem CID 155482200) has the molecular formula C20H16BrF2N5O and a molecular weight of 460.28 g/mol. Its IUPAC name is 3-bromo-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-1H-indazol-5-yl]-2,6-dimethylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-1H-indazol-5-yl]-2,6-dimethylbenzamide
PubChem CID155482200
Molecular FormulaC20H16BrF2N5O
Molecular Weight460.28 g/mol
Exact Mass459.05
IUPAC Name3-bromo-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-1H-indazol-5-yl]-2,6-dimethylbenzamide
SMILESCc1ccc(Br)c(C)c1C(=O)Nc1ccc2[nH]nc(-c3cnn(C(F)F)c3)c2c1
InChIInChI=1S/C20H16BrF2N5O/c1-10-3-5-15(21)11(2)17(10)19(29)25-13-4-6-16-14(7-13)18(27-26-16)12-8-24-28(9-12)20(22)23/h3-9,20H,1-2H3,(H,25,29)(H,26,27)
InChIKeyAGXRRYYCSAPMGH-UHFFFAOYSA-N
XLogP5.45
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.28
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-1H-indazol-5-yl]-2,6-dimethylbenzamide?
The IUPAC name of 3-bromo-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-1H-indazol-5-yl]-2,6-dimethylbenzamide (CID 155482200) is 3-bromo-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-1H-indazol-5-yl]-2,6-dimethylbenzamide.
What is the SMILES notation for 3-bromo-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-1H-indazol-5-yl]-2,6-dimethylbenzamide?
The canonical SMILES for 3-bromo-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-1H-indazol-5-yl]-2,6-dimethylbenzamide is Cc1ccc(Br)c(C)c1C(=O)Nc1ccc2[nH]nc(-c3cnn(C(F)F)c3)c2c1.
What is the InChIKey of 3-bromo-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-1H-indazol-5-yl]-2,6-dimethylbenzamide?
The InChIKey is AGXRRYYCSAPMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF2N5O/c1-10-3-5-15(21)11(2)17(10)19(29)25-13-4-6-16-14(7-13)18(27-26-16)12-8-24-28(9-12)20(22)23/h3-9,20H,1-2H3,(H,25,29)(H,26,27).
What are the key properties of 3-bromo-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-1H-indazol-5-yl]-2,6-dimethylbenzamide?
3-bromo-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-1H-indazol-5-yl]-2,6-dimethylbenzamide has a molecular weight of 460.28 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-1H-indazol-5-yl]-2,6-dimethylbenzamide is sourced from PubChem (CID 155482200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).