1-[4-[[[(4S)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]methyl]thiophen-2-yl]ethanone

C22H24FN3OS — CID 42526904

IUPAC1-[4-[[[(4S)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(CN[C@H]2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)cs1
InChIInChI=1S/C22H24FN3OS/c1-14(27)21-8-15(13-28-21)11-24-19-9-22(2,3)10-20-18(19)12-25-26(20)17-6-4-16(23)5-7-17/h4-8,12-13,19,24H,9-11H2,1-3H3/t19-/m0/s1
InChIKeyYKUATVBUOCFDMY-IBGZPJMESA-N
MW397.52 g/mol
LogP5.08
Rot. Bonds5

About 1-[4-[[[(4S)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]methyl]thiophen-2-yl]ethanone

1-[4-[[[(4S)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]methyl]thiophen-2-yl]ethanone (PubChem CID 42526904) has the molecular formula C22H24FN3OS and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-[4-[[[(4S)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]methyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[[(4S)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]methyl]thiophen-2-yl]ethanone
PubChem CID42526904
Molecular FormulaC22H24FN3OS
Molecular Weight397.52 g/mol
Exact Mass397.16
IUPAC Name1-[4-[[[(4S)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(CN[C@H]2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)cs1
InChIInChI=1S/C22H24FN3OS/c1-14(27)21-8-15(13-28-21)11-24-19-9-22(2,3)10-20-18(19)12-25-26(20)17-6-4-16(23)5-7-17/h4-8,12-13,19,24H,9-11H2,1-3H3/t19-/m0/s1
InChIKeyYKUATVBUOCFDMY-IBGZPJMESA-N
XLogP5.08
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[[(4S)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]methyl]thiophen-2-yl]ethanone with MolForge

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Related Compounds

4-[[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]methyl]phenol
CID 45195645
4-[4-[[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]methyl]phenyl]-2-methylbut-3-yn-2-ol
CID 45200260
3-[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-2,2-dimethylpropan-1-ol
CID 45239308
2-amino-N-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]acetamide;hydrochloride
CID 154898809
N-[(4S)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 26317169
N-[(4S)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-methoxyacetamide
CID 42153757
N-[(4S)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]but-3-enamide
CID 42564878
(4S)-N-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-amine
CID 26390947
1-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-propylurea
CID 72905767
(4R)-1-(3-fluorophenyl)-6,6-dimethyl-N-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-4-amine
CID 42198957
1-acetyl-N-[(4S)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]piperidine-4-carboxamide
CID 26397040
2-(diethylamino)-N-[(4R)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]acetamide
CID 25364173

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[(4S)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]methyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[4-[[[(4S)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]methyl]thiophen-2-yl]ethanone (CID 42526904) is 1-[4-[[[(4S)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]methyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[4-[[[(4S)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]methyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[4-[[[(4S)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]methyl]thiophen-2-yl]ethanone is CC(=O)c1cc(CN[C@H]2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)cs1.
What is the InChIKey of 1-[4-[[[(4S)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]methyl]thiophen-2-yl]ethanone?
The InChIKey is YKUATVBUOCFDMY-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24FN3OS/c1-14(27)21-8-15(13-28-21)11-24-19-9-22(2,3)10-20-18(19)12-25-26(20)17-6-4-16(23)5-7-17/h4-8,12-13,19,24H,9-11H2,1-3H3/t19-/m0/s1.
What are the key properties of 1-[4-[[[(4S)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]methyl]thiophen-2-yl]ethanone?
1-[4-[[[(4S)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]methyl]thiophen-2-yl]ethanone has a molecular weight of 397.52 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[(4S)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]methyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 42526904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).