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

C20H28FN3O3 — CID 125181449

IUPACethyl (2S)-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3-methylbutanoate
SMILESCCOC(=O)[C@@H](NC(=O)c1nn(CCCCCF)c2ccccc12)C(C)C
InChIInChI=1S/C20H28FN3O3/c1-4-27-20(26)17(14(2)3)22-19(25)18-15-10-6-7-11-16(15)24(23-18)13-9-5-8-12-21/h6-7,10-11,14,17H,4-5,8-9,12-13H2,1-3H3,(H,22,25)/t17-/m0/s1
InChIKeyYWSYUMWEKPNAHT-KRWDZBQOSA-N
MW377.46 g/mol
LogP3.49
Rot. Bonds10

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

ethyl (2S)-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3-methylbutanoate (PubChem CID 125181449) has the molecular formula C20H28FN3O3 and a molecular weight of 377.46 g/mol. Its IUPAC name is ethyl (2S)-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3-methylbutanoate
PubChem CID125181449
Molecular FormulaC20H28FN3O3
Molecular Weight377.46 g/mol
Exact Mass377.21
IUPAC Nameethyl (2S)-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3-methylbutanoate
SMILESCCOC(=O)[C@@H](NC(=O)c1nn(CCCCCF)c2ccccc12)C(C)C
InChIInChI=1S/C20H28FN3O3/c1-4-27-20(26)17(14(2)3)22-19(25)18-15-10-6-7-11-16(15)24(23-18)13-9-5-8-12-21/h6-7,10-11,14,17H,4-5,8-9,12-13H2,1-3H3,(H,22,25)/t17-/m0/s1
InChIKeyYWSYUMWEKPNAHT-KRWDZBQOSA-N
XLogP3.49
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 53.49
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 ethyl (2S)-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of ethyl (2S)-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3-methylbutanoate (CID 125181449) is ethyl (2S)-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for ethyl (2S)-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for ethyl (2S)-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3-methylbutanoate is CCOC(=O)[C@@H](NC(=O)c1nn(CCCCCF)c2ccccc12)C(C)C.
What is the InChIKey of ethyl (2S)-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3-methylbutanoate?
The InChIKey is YWSYUMWEKPNAHT-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H28FN3O3/c1-4-27-20(26)17(14(2)3)22-19(25)18-15-10-6-7-11-16(15)24(23-18)13-9-5-8-12-21/h6-7,10-11,14,17H,4-5,8-9,12-13H2,1-3H3,(H,22,25)/t17-/m0/s1.
What are the key properties of ethyl (2S)-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3-methylbutanoate?
ethyl (2S)-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3-methylbutanoate has a molecular weight of 377.46 g/mol, XLogP of 3.49, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 125181449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).