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

C22H24FN3O3 — CID 119025665

IUPACmethyl (2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(C)(C)C
InChIInChI=1S/C22H24FN3O3/c1-22(2,3)19(21(28)29-4)24-20(27)18-16-7-5-6-8-17(16)26(25-18)13-14-9-11-15(23)12-10-14/h5-12,19H,13H2,1-4H3,(H,24,27)/t19-/m1/s1
InChIKeyRFCDVEHNYDVCMU-LJQANCHMSA-N
MW397.45 g/mol
LogP3.54
Rot. Bonds5

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

methyl (2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoate (PubChem CID 119025665) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is methyl (2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoate
PubChem CID119025665
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Namemethyl (2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(C)(C)C
InChIInChI=1S/C22H24FN3O3/c1-22(2,3)19(21(28)29-4)24-20(27)18-16-7-5-6-8-17(16)26(25-18)13-14-9-11-15(23)12-10-14/h5-12,19H,13H2,1-4H3,(H,24,27)/t19-/m1/s1
InChIKeyRFCDVEHNYDVCMU-LJQANCHMSA-N
XLogP3.54
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoate?
The IUPAC name of methyl (2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoate (CID 119025665) is methyl (2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoate?
The canonical SMILES for methyl (2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoate is COC(=O)[C@@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(C)(C)C.
What is the InChIKey of methyl (2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoate?
The InChIKey is RFCDVEHNYDVCMU-LJQANCHMSA-N. The full InChI is InChI=1S/C22H24FN3O3/c1-22(2,3)19(21(28)29-4)24-20(27)18-16-7-5-6-8-17(16)26(25-18)13-14-9-11-15(23)12-10-14/h5-12,19H,13H2,1-4H3,(H,24,27)/t19-/m1/s1.
What are the key properties of methyl (2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoate?
methyl (2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoate has a molecular weight of 397.45 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoate is sourced from PubChem (CID 119025665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).