methyl (2S)-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3-methylbutanoate

C19H26FN3O3 — CID 119025812

IUPACmethyl (2S)-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1nn(CCCCCF)c2ccccc12)C(C)C
InChIInChI=1S/C19H26FN3O3/c1-13(2)16(19(25)26-3)21-18(24)17-14-9-5-6-10-15(14)23(22-17)12-8-4-7-11-20/h5-6,9-10,13,16H,4,7-8,11-12H2,1-3H3,(H,21,24)/t16-/m0/s1
InChIKeySAFXSUZMRLTBMM-INIZCTEOSA-N
MW363.43 g/mol
LogP3.10
Rot. Bonds9

About methyl (2S)-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3-methylbutanoate

methyl (2S)-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3-methylbutanoate (PubChem CID 119025812) has the molecular formula C19H26FN3O3 and a molecular weight of 363.43 g/mol. Its IUPAC name is methyl (2S)-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3-methylbutanoate
PubChem CID119025812
Molecular FormulaC19H26FN3O3
Molecular Weight363.43 g/mol
Exact Mass363.20
IUPAC Namemethyl (2S)-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1nn(CCCCCF)c2ccccc12)C(C)C
InChIInChI=1S/C19H26FN3O3/c1-13(2)16(19(25)26-3)21-18(24)17-14-9-5-6-10-15(14)23(22-17)12-8-4-7-11-20/h5-6,9-10,13,16H,4,7-8,11-12H2,1-3H3,(H,21,24)/t16-/m0/s1
InChIKeySAFXSUZMRLTBMM-INIZCTEOSA-N
XLogP3.10
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3-methylbutanoate (CID 119025812) is methyl (2S)-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)c1nn(CCCCCF)c2ccccc12)C(C)C.
What is the InChIKey of methyl (2S)-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3-methylbutanoate?
The InChIKey is SAFXSUZMRLTBMM-INIZCTEOSA-N. The full InChI is InChI=1S/C19H26FN3O3/c1-13(2)16(19(25)26-3)21-18(24)17-14-9-5-6-10-15(14)23(22-17)12-8-4-7-11-20/h5-6,9-10,13,16H,4,7-8,11-12H2,1-3H3,(H,21,24)/t16-/m0/s1.
What are the key properties of methyl (2S)-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3-methylbutanoate has a molecular weight of 363.43 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 119025812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).