tert-butyl-[[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]methyl]carbamic acid

C21H26FN3O2 — CID 67413398

IUPACtert-butyl-[[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]methyl]carbamic acid
SMILESCC1=Cc2c(cnn2-c2ccc(F)cc2)C[C@]1(C)CN(C(=O)O)C(C)(C)C
InChIInChI=1S/C21H26FN3O2/c1-14-10-18-15(12-23-25(18)17-8-6-16(22)7-9-17)11-21(14,5)13-24(19(26)27)20(2,3)4/h6-10,12H,11,13H2,1-5H3,(H,26,27)/t21-/m1/s1
InChIKeyAXHOGXBKAQCGKK-OAQYLSRUSA-N
MW371.46 g/mol
LogP4.76
Rot. Bonds3

About tert-butyl-[[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]methyl]carbamic acid

tert-butyl-[[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]methyl]carbamic acid (PubChem CID 67413398) has the molecular formula C21H26FN3O2 and a molecular weight of 371.46 g/mol. Its IUPAC name is tert-butyl-[[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]methyl]carbamic acid
PubChem CID67413398
Molecular FormulaC21H26FN3O2
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC Nametert-butyl-[[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]methyl]carbamic acid
SMILESCC1=Cc2c(cnn2-c2ccc(F)cc2)C[C@]1(C)CN(C(=O)O)C(C)(C)C
InChIInChI=1S/C21H26FN3O2/c1-14-10-18-15(12-23-25(18)17-8-6-16(22)7-9-17)11-21(14,5)13-24(19(26)27)20(2,3)4/h6-10,12H,11,13H2,1-5H3,(H,26,27)/t21-/m1/s1
InChIKeyAXHOGXBKAQCGKK-OAQYLSRUSA-N
XLogP4.76
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(3-fluorophenyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 156022397
(5S)-1-(4-fluorophenyl)-1'-phenylspiro[4H-indazole-5,6'-cyclohexene]
CID 155540268
tert-butyl N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamate
CID 46916304
1-[(7R)-1-(4-fluorophenyl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-hydroxy-2-methylpropan-1-one
CID 126527246
US10617680, Example 318
CID 135355558
4-[[3-(4-Fluorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid
CID 2121575
(1S,5R)-6-[1-(4-fluorophenyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 126506060
1-(3,3-dimethylbutanoyl)-4-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]piperidine
CID 53149285
ethyl N-[3-[1-(2-fluorophenyl)-3-methylpyrazol-4-yl]propyl]carbamate
CID 101513372
4-[1-Phenyl-3-(4-fluorophenyl)-4-pyrazolyl]-3-buten-2-one oxime
CID 129743098
1-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)vinyl]pyrazole
CID 11779129
2-[5-[(3S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126433346

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]methyl]carbamic acid (CID 67413398) is tert-butyl-[[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]methyl]carbamic acid is CC1=Cc2c(cnn2-c2ccc(F)cc2)C[C@]1(C)CN(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]methyl]carbamic acid?
The InChIKey is AXHOGXBKAQCGKK-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H26FN3O2/c1-14-10-18-15(12-23-25(18)17-8-6-16(22)7-9-17)11-21(14,5)13-24(19(26)27)20(2,3)4/h6-10,12H,11,13H2,1-5H3,(H,26,27)/t21-/m1/s1.
What are the key properties of tert-butyl-[[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]methyl]carbamic acid?
tert-butyl-[[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]methyl]carbamic acid has a molecular weight of 371.46 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]methyl]carbamic acid is sourced from PubChem (CID 67413398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).