3-bromo-N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]benzamide

C20H17BrFN3O — CID 160839490

IUPAC3-bromo-N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]benzamide
SMILESO=C(N[C@@H]1CCCc2c1cnn2-c1ccccc1F)c1cccc(Br)c1
InChIInChI=1S/C20H17BrFN3O/c21-14-6-3-5-13(11-14)20(26)24-17-8-4-10-18-15(17)12-23-25(18)19-9-2-1-7-16(19)22/h1-3,5-7,9,11-12,17H,4,8,10H2,(H,24,26)/t17-/m1/s1
InChIKeySHVLZQIWPWGWIH-QGZVFWFLSA-N
MW414.28 g/mol
LogP4.58
Rot. Bonds3

About 3-bromo-N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]benzamide

3-bromo-N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]benzamide (PubChem CID 160839490) has the molecular formula C20H17BrFN3O and a molecular weight of 414.28 g/mol. Its IUPAC name is 3-bromo-N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]benzamide
PubChem CID160839490
Molecular FormulaC20H17BrFN3O
Molecular Weight414.28 g/mol
Exact Mass413.05
IUPAC Name3-bromo-N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]benzamide
SMILESO=C(N[C@@H]1CCCc2c1cnn2-c1ccccc1F)c1cccc(Br)c1
InChIInChI=1S/C20H17BrFN3O/c21-14-6-3-5-13(11-14)20(26)24-17-8-4-10-18-15(17)12-23-25(18)19-9-2-1-7-16(19)22/h1-3,5-7,9,11-12,17H,4,8,10H2,(H,24,26)/t17-/m1/s1
InChIKeySHVLZQIWPWGWIH-QGZVFWFLSA-N
XLogP4.58
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.28
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-6-fluoro-N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]benzamide
CID 45215664
N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylpyrazole-3-carboxamide
CID 24817447
N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,6-dimethylpyrimidine-4-carboxamide
CID 24791226
N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-5-methylpyridine-2-carboxamide
CID 129104732
N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]imidazo[1,5-a]pyridine-3-carboxamide
CID 129104749
N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-morpholin-4-ylbenzamide
CID 24819235
2-chloro-N-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-6-fluorobenzamide
CID 26323589
N-[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
CID 176715014
N-[(4R)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]thiophene-3-carboxamide
CID 42383497
1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazole-4-carboxylic acid
CID 155894486
N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(2-oxopyrrolidin-1-yl)propanamide
CID 24817868
5-bromo-2-fluoro-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)benzamide
CID 43063208

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]benzamide?
The IUPAC name of 3-bromo-N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]benzamide (CID 160839490) is 3-bromo-N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]benzamide.
What is the SMILES notation for 3-bromo-N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]benzamide?
The canonical SMILES for 3-bromo-N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]benzamide is O=C(N[C@@H]1CCCc2c1cnn2-c1ccccc1F)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]benzamide?
The InChIKey is SHVLZQIWPWGWIH-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H17BrFN3O/c21-14-6-3-5-13(11-14)20(26)24-17-8-4-10-18-15(17)12-23-25(18)19-9-2-1-7-16(19)22/h1-3,5-7,9,11-12,17H,4,8,10H2,(H,24,26)/t17-/m1/s1.
What are the key properties of 3-bromo-N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]benzamide?
3-bromo-N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]benzamide has a molecular weight of 414.28 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]benzamide is sourced from PubChem (CID 160839490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).