ethyl (2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3-methylbutanoate

C22H24FN3O3 — CID 125181443

IUPACethyl (2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3-methylbutanoate
SMILESCCOC(=O)[C@@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(C)C
InChIInChI=1S/C22H24FN3O3/c1-4-29-22(28)19(14(2)3)24-21(27)20-17-7-5-6-8-18(17)26(25-20)13-15-9-11-16(23)12-10-15/h5-12,14,19H,4,13H2,1-3H3,(H,24,27)/t19-/m0/s1
InChIKeyYOECWCNJGHHTMN-IBGZPJMESA-N
MW397.45 g/mol
LogP3.54
Rot. Bonds7

About ethyl (2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3-methylbutanoate

ethyl (2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3-methylbutanoate (PubChem CID 125181443) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is ethyl (2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3-methylbutanoate
PubChem CID125181443
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Nameethyl (2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3-methylbutanoate
SMILESCCOC(=O)[C@@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(C)C
InChIInChI=1S/C22H24FN3O3/c1-4-29-22(28)19(14(2)3)24-21(27)20-17-7-5-6-8-18(17)26(25-20)13-15-9-11-16(23)12-10-15/h5-12,14,19H,4,13H2,1-3H3,(H,24,27)/t19-/m0/s1
InChIKeyYOECWCNJGHHTMN-IBGZPJMESA-N
XLogP3.54
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.54
H-Bond Donors ≤ 51
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
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)-1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 58124513
2-[[(2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]ethanesulfinic acid
CID 70969200
methyl 2-[(1-ethyl-4-oxocinnoline-3-carbonyl)amino]-3-methylbutanoate
CID 75770241
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
1-[(4-fluorophenyl)methyl]-N-[1-(3-fluoropyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 70969162
N-[1-[5-[(2-amino-2-oxoethyl)carbamoyl]-4-methyl-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 70969092
N-[(2S)-1-[(1R,4R)-5-(4-amino-4-oxobutanoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 58124216
N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 58124668
N-[3,3-dimethyl-1-[2-(4-methylpiperazin-1-yl)ethylamino]-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 58124546

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of ethyl (2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3-methylbutanoate (CID 125181443) is ethyl (2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for ethyl (2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for ethyl (2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3-methylbutanoate is CCOC(=O)[C@@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(C)C.
What is the InChIKey of ethyl (2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3-methylbutanoate?
The InChIKey is YOECWCNJGHHTMN-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24FN3O3/c1-4-29-22(28)19(14(2)3)24-21(27)20-17-7-5-6-8-18(17)26(25-20)13-15-9-11-16(23)12-10-15/h5-12,14,19H,4,13H2,1-3H3,(H,24,27)/t19-/m0/s1.
What are the key properties of ethyl (2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3-methylbutanoate?
ethyl (2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3-methylbutanoate has a molecular weight of 397.45 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 125181443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).