N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2,5-difluorobenzamide

C21H19F2N3O — CID 31899002

IUPACN-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2,5-difluorobenzamide
SMILESO=C(N[C@H]1CCCc2c1cnn2Cc1ccccc1)c1cc(F)ccc1F
InChIInChI=1S/C21H19F2N3O/c22-15-9-10-18(23)16(11-15)21(27)25-19-7-4-8-20-17(19)12-24-26(20)13-14-5-2-1-3-6-14/h1-3,5-6,9-12,19H,4,7-8,13H2,(H,25,27)/t19-/m0/s1
InChIKeyHFXGNQHDGYGKHY-IBGZPJMESA-N
MW367.40 g/mol
LogP4.02
Rot. Bonds4

About N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2,5-difluorobenzamide

N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2,5-difluorobenzamide (PubChem CID 31899002) has the molecular formula C21H19F2N3O and a molecular weight of 367.40 g/mol. Its IUPAC name is N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2,5-difluorobenzamide.

Molecular Properties

Compound NameN-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2,5-difluorobenzamide
PubChem CID31899002
Molecular FormulaC21H19F2N3O
Molecular Weight367.40 g/mol
Exact Mass367.15
IUPAC NameN-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2,5-difluorobenzamide
SMILESO=C(N[C@H]1CCCc2c1cnn2Cc1ccccc1)c1cc(F)ccc1F
InChIInChI=1S/C21H19F2N3O/c22-15-9-10-18(23)16(11-15)21(27)25-19-7-4-8-20-17(19)12-24-26(20)13-14-5-2-1-3-6-14/h1-3,5-6,9-12,19H,4,7-8,13H2,(H,25,27)/t19-/m0/s1
InChIKeyHFXGNQHDGYGKHY-IBGZPJMESA-N
XLogP4.02
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-chloro-2-fluorobenzamide
CID 42957312
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-5-(diethylsulfamoyl)-2-fluorobenzamide
CID 55622374
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78903546
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-iodobenzamide
CID 55620439
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-hydroxy-5-methylbenzamide
CID 46416483
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-5-(2-fluorophenyl)-1,2-oxazole-3-carboxamide
CID 55637295
N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-methylbenzamide
CID 31897730
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 46424971
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-5-chloro-1-propan-2-ylpyrazole-4-carboxamide
CID 167848496
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide
CID 55637955
N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-1H-pyrazole-5-carboxamide
CID 94241603
N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2-(2-hydroxyphenyl)acetamide
CID 52513366

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2,5-difluorobenzamide?
The IUPAC name of N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2,5-difluorobenzamide (CID 31899002) is N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2,5-difluorobenzamide.
What is the SMILES notation for N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2,5-difluorobenzamide?
The canonical SMILES for N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2,5-difluorobenzamide is O=C(N[C@H]1CCCc2c1cnn2Cc1ccccc1)c1cc(F)ccc1F.
What is the InChIKey of N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2,5-difluorobenzamide?
The InChIKey is HFXGNQHDGYGKHY-IBGZPJMESA-N. The full InChI is InChI=1S/C21H19F2N3O/c22-15-9-10-18(23)16(11-15)21(27)25-19-7-4-8-20-17(19)12-24-26(20)13-14-5-2-1-3-6-14/h1-3,5-6,9-12,19H,4,7-8,13H2,(H,25,27)/t19-/m0/s1.
What are the key properties of N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2,5-difluorobenzamide?
N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2,5-difluorobenzamide has a molecular weight of 367.40 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2,5-difluorobenzamide is sourced from PubChem (CID 31899002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).