2-[[(2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]ethanesulfinic acid

C23H27FN4O4S — CID 70969200

IUPAC2-[[(2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]ethanesulfinic acid
SMILESCC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(=O)NCCS(=O)O
InChIInChI=1S/C23H27FN4O4S/c1-23(2,3)20(22(30)25-12-13-33(31)32)26-21(29)19-17-6-4-5-7-18(17)28(27-19)14-15-8-10-16(24)11-9-15/h4-11,20H,12-14H2,1-3H3,(H,25,30)(H,26,29)(H,31,32)/t20-/m1/s1
InChIKeyNQDKLZFLCMKEAK-HXUWFJFHSA-N
MW474.56 g/mol
LogP2.71
Rot. Bonds8

About 2-[[(2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]ethanesulfinic acid

2-[[(2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]ethanesulfinic acid (PubChem CID 70969200) has the molecular formula C23H27FN4O4S and a molecular weight of 474.56 g/mol. Its IUPAC name is 2-[[(2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]ethanesulfinic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]ethanesulfinic acid
PubChem CID70969200
Molecular FormulaC23H27FN4O4S
Molecular Weight474.56 g/mol
Exact Mass474.17
IUPAC Name2-[[(2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]ethanesulfinic acid
SMILESCC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(=O)NCCS(=O)O
InChIInChI=1S/C23H27FN4O4S/c1-23(2,3)20(22(30)25-12-13-33(31)32)26-21(29)19-17-6-4-5-7-18(17)28(27-19)14-15-8-10-16(24)11-9-15/h4-11,20H,12-14H2,1-3H3,(H,25,30)(H,26,29)(H,31,32)/t20-/m1/s1
InChIKeyNQDKLZFLCMKEAK-HXUWFJFHSA-N
XLogP2.71
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 58124519
N-[3,3-dimethyl-1-[2-(4-methylpiperazin-1-yl)ethylamino]-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 58124546
1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 58124651
N-[(2S)-1-(4,5-dihydro-1H-imidazol-2-ylmethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 58124257
N-[1-[(1-carbamoylazetidin-3-yl)methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 70969164
N-[(2S)-1-[(1-carbamoylazetidin-3-yl)methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 58124536
N-[(2S)-1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 58124513
N-[(2S)-3,3-dimethyl-1-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethylamino]-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 135979548
N-[(2S)-1-[(5-cyclobutyl-1-methylpyrazol-3-yl)methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 143855639
N-[(2S)-1-(4-carbamoylpiperazin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 58124698
N-[(2S)-3,3-dimethyl-1-oxo-1-[(5-oxopyrrolidin-2-yl)amino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 70795496
1-[(4-fluorophenyl)methyl]-N-[1-(3-fluoropyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 70969162

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]ethanesulfinic acid?
The IUPAC name of 2-[[(2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]ethanesulfinic acid (CID 70969200) is 2-[[(2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]ethanesulfinic acid.
What is the SMILES notation for 2-[[(2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]ethanesulfinic acid?
The canonical SMILES for 2-[[(2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]ethanesulfinic acid is CC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(=O)NCCS(=O)O.
What is the InChIKey of 2-[[(2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]ethanesulfinic acid?
The InChIKey is NQDKLZFLCMKEAK-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H27FN4O4S/c1-23(2,3)20(22(30)25-12-13-33(31)32)26-21(29)19-17-6-4-5-7-18(17)28(27-19)14-15-8-10-16(24)11-9-15/h4-11,20H,12-14H2,1-3H3,(H,25,30)(H,26,29)(H,31,32)/t20-/m1/s1.
What are the key properties of 2-[[(2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]ethanesulfinic acid?
2-[[(2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]ethanesulfinic acid has a molecular weight of 474.56 g/mol, XLogP of 2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]ethanesulfinic acid is sourced from PubChem (CID 70969200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).