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

C19H13BrF3N5O — CID 155482199

IUPAC3-bromo-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-1H-indazol-5-yl]-2-fluoro-6-methylbenzamide
SMILESCc1ccc(Br)c(F)c1C(=O)Nc1ccc2[nH]nc(-c3cnn(C(F)F)c3)c2c1
InChIInChI=1S/C19H13BrF3N5O/c1-9-2-4-13(20)16(21)15(9)18(29)25-11-3-5-14-12(6-11)17(27-26-14)10-7-24-28(8-10)19(22)23/h2-8,19H,1H3,(H,25,29)(H,26,27)
InChIKeyHQJFLAKZYDLROQ-UHFFFAOYSA-N
MW464.25 g/mol
LogP5.28
Rot. Bonds4

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

3-bromo-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-1H-indazol-5-yl]-2-fluoro-6-methylbenzamide (PubChem CID 155482199) has the molecular formula C19H13BrF3N5O and a molecular weight of 464.25 g/mol. Its IUPAC name is 3-bromo-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-1H-indazol-5-yl]-2-fluoro-6-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-1H-indazol-5-yl]-2-fluoro-6-methylbenzamide
PubChem CID155482199
Molecular FormulaC19H13BrF3N5O
Molecular Weight464.25 g/mol
Exact Mass463.03
IUPAC Name3-bromo-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-1H-indazol-5-yl]-2-fluoro-6-methylbenzamide
SMILESCc1ccc(Br)c(F)c1C(=O)Nc1ccc2[nH]nc(-c3cnn(C(F)F)c3)c2c1
InChIInChI=1S/C19H13BrF3N5O/c1-9-2-4-13(20)16(21)15(9)18(29)25-11-3-5-14-12(6-11)17(27-26-14)10-7-24-28(8-10)19(22)23/h2-8,19H,1H3,(H,25,29)(H,26,27)
InChIKeyHQJFLAKZYDLROQ-UHFFFAOYSA-N
XLogP5.28
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.25
LogP ≤ 55.28
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-fluoro-6-methylbenzamide?
The IUPAC name of 3-bromo-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-1H-indazol-5-yl]-2-fluoro-6-methylbenzamide (CID 155482199) is 3-bromo-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-1H-indazol-5-yl]-2-fluoro-6-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-1H-indazol-5-yl]-2-fluoro-6-methylbenzamide?
The canonical SMILES for 3-bromo-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-1H-indazol-5-yl]-2-fluoro-6-methylbenzamide is Cc1ccc(Br)c(F)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-fluoro-6-methylbenzamide?
The InChIKey is HQJFLAKZYDLROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrF3N5O/c1-9-2-4-13(20)16(21)15(9)18(29)25-11-3-5-14-12(6-11)17(27-26-14)10-7-24-28(8-10)19(22)23/h2-8,19H,1H3,(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-fluoro-6-methylbenzamide?
3-bromo-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-1H-indazol-5-yl]-2-fluoro-6-methylbenzamide has a molecular weight of 464.25 g/mol, XLogP of 5.28, 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-fluoro-6-methylbenzamide is sourced from PubChem (CID 155482199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).