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

C23H25FN4O4 — CID 58124548

IUPAC2-[[2-[[1-[(3-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid
SMILESCC(C)(C)C(NC(=O)c1nn(Cc2cccc(F)c2)c2ccccc12)C(=O)NCC(=O)O
InChIInChI=1S/C23H25FN4O4/c1-23(2,3)20(22(32)25-12-18(29)30)26-21(31)19-16-9-4-5-10-17(16)28(27-19)13-14-7-6-8-15(24)11-14/h4-11,20H,12-13H2,1-3H3,(H,25,32)(H,26,31)(H,29,30)
InChIKeyXHQQBMSEXMMVJP-UHFFFAOYSA-N
MW440.48 g/mol
LogP2.57
Rot. Bonds7

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

2-[[2-[[1-[(3-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid (PubChem CID 58124548) has the molecular formula C23H25FN4O4 and a molecular weight of 440.48 g/mol. Its IUPAC name is 2-[[2-[[1-[(3-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[1-[(3-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid
PubChem CID58124548
Molecular FormulaC23H25FN4O4
Molecular Weight440.48 g/mol
Exact Mass440.19
IUPAC Name2-[[2-[[1-[(3-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid
SMILESCC(C)(C)C(NC(=O)c1nn(Cc2cccc(F)c2)c2ccccc12)C(=O)NCC(=O)O
InChIInChI=1S/C23H25FN4O4/c1-23(2,3)20(22(32)25-12-18(29)30)26-21(31)19-16-9-4-5-10-17(16)28(27-19)13-14-7-6-8-15(24)11-14/h4-11,20H,12-13H2,1-3H3,(H,25,32)(H,26,31)(H,29,30)
InChIKeyXHQQBMSEXMMVJP-UHFFFAOYSA-N
XLogP2.57
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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
2-[[(2S)-2-[[7-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid
CID 66952405
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
2-[[(2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]ethanesulfinic acid
CID 70969200
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-[(3-fluorophenyl)methyl]indazole-3-carboxamide
CID 58124695
1-[(3-fluorophenyl)methyl]indazole-3-carboxylic acid
CID 63106124
N-[3,3-dimethyl-1-[2-(4-methylpiperazin-1-yl)ethylamino]-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 58124546
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-(4,5-dihydro-1H-imidazol-2-ylmethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 58124257
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)-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-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 58124513

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-[(3-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[1-[(3-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid (CID 58124548) is 2-[[2-[[1-[(3-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[1-[(3-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[1-[(3-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid is CC(C)(C)C(NC(=O)c1nn(Cc2cccc(F)c2)c2ccccc12)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[1-[(3-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid?
The InChIKey is XHQQBMSEXMMVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O4/c1-23(2,3)20(22(32)25-12-18(29)30)26-21(31)19-16-9-4-5-10-17(16)28(27-19)13-14-7-6-8-15(24)11-14/h4-11,20H,12-13H2,1-3H3,(H,25,32)(H,26,31)(H,29,30).
What are the key properties of 2-[[2-[[1-[(3-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid?
2-[[2-[[1-[(3-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid has a molecular weight of 440.48 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-[(3-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid is sourced from PubChem (CID 58124548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).