2-[[6-fluoro-1-(oxan-2-yl)indazol-4-yl]methylamino]ethyl-methylcarbamic acid

C17H23FN4O3 — CID 71272452

IUPAC2-[[6-fluoro-1-(oxan-2-yl)indazol-4-yl]methylamino]ethyl-methylcarbamic acid
SMILESCN(CCNCc1cc(F)cc2c1cnn2C1CCCCO1)C(=O)O
InChIInChI=1S/C17H23FN4O3/c1-21(17(23)24)6-5-19-10-12-8-13(18)9-15-14(12)11-20-22(15)16-4-2-3-7-25-16/h8-9,11,16,19H,2-7,10H2,1H3,(H,23,24)
InChIKeyDUCVOFVYZUOQQF-UHFFFAOYSA-N
MW350.39 g/mol
LogP2.57
Rot. Bonds6

About 2-[[6-fluoro-1-(oxan-2-yl)indazol-4-yl]methylamino]ethyl-methylcarbamic acid

2-[[6-fluoro-1-(oxan-2-yl)indazol-4-yl]methylamino]ethyl-methylcarbamic acid (PubChem CID 71272452) has the molecular formula C17H23FN4O3 and a molecular weight of 350.39 g/mol. Its IUPAC name is 2-[[6-fluoro-1-(oxan-2-yl)indazol-4-yl]methylamino]ethyl-methylcarbamic acid.

Molecular Properties

Compound Name2-[[6-fluoro-1-(oxan-2-yl)indazol-4-yl]methylamino]ethyl-methylcarbamic acid
PubChem CID71272452
Molecular FormulaC17H23FN4O3
Molecular Weight350.39 g/mol
Exact Mass350.18
IUPAC Name2-[[6-fluoro-1-(oxan-2-yl)indazol-4-yl]methylamino]ethyl-methylcarbamic acid
SMILESCN(CCNCc1cc(F)cc2c1cnn2C1CCCCO1)C(=O)O
InChIInChI=1S/C17H23FN4O3/c1-21(17(23)24)6-5-19-10-12-8-13(18)9-15-14(12)11-20-22(15)16-4-2-3-7-25-16/h8-9,11,16,19H,2-7,10H2,1H3,(H,23,24)
InChIKeyDUCVOFVYZUOQQF-UHFFFAOYSA-N
XLogP2.57
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 52.57
H-Bond Donors ≤ 52
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 2-[[6-fluoro-1-(oxan-2-yl)indazol-4-yl]methylamino]ethyl-methylcarbamic acid?
The IUPAC name of 2-[[6-fluoro-1-(oxan-2-yl)indazol-4-yl]methylamino]ethyl-methylcarbamic acid (CID 71272452) is 2-[[6-fluoro-1-(oxan-2-yl)indazol-4-yl]methylamino]ethyl-methylcarbamic acid.
What is the SMILES notation for 2-[[6-fluoro-1-(oxan-2-yl)indazol-4-yl]methylamino]ethyl-methylcarbamic acid?
The canonical SMILES for 2-[[6-fluoro-1-(oxan-2-yl)indazol-4-yl]methylamino]ethyl-methylcarbamic acid is CN(CCNCc1cc(F)cc2c1cnn2C1CCCCO1)C(=O)O.
What is the InChIKey of 2-[[6-fluoro-1-(oxan-2-yl)indazol-4-yl]methylamino]ethyl-methylcarbamic acid?
The InChIKey is DUCVOFVYZUOQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O3/c1-21(17(23)24)6-5-19-10-12-8-13(18)9-15-14(12)11-20-22(15)16-4-2-3-7-25-16/h8-9,11,16,19H,2-7,10H2,1H3,(H,23,24).
What are the key properties of 2-[[6-fluoro-1-(oxan-2-yl)indazol-4-yl]methylamino]ethyl-methylcarbamic acid?
2-[[6-fluoro-1-(oxan-2-yl)indazol-4-yl]methylamino]ethyl-methylcarbamic acid has a molecular weight of 350.39 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-fluoro-1-(oxan-2-yl)indazol-4-yl]methylamino]ethyl-methylcarbamic acid is sourced from PubChem (CID 71272452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).