3-[5-(1,3-dioxan-2-yl)furan-2-yl]-1-[(2-fluorophenyl)methyl]indazol-5-amine

C22H20FN3O3 — CID 21334482

IUPAC3-[5-(1,3-dioxan-2-yl)furan-2-yl]-1-[(2-fluorophenyl)methyl]indazol-5-amine
SMILESNc1ccc2c(c1)c(-c1ccc(C3OCCCO3)o1)nn2Cc1ccccc1F
InChIInChI=1S/C22H20FN3O3/c23-17-5-2-1-4-14(17)13-26-18-7-6-15(24)12-16(18)21(25-26)19-8-9-20(29-19)22-27-10-3-11-28-22/h1-2,4-9,12,22H,3,10-11,13,24H2
InChIKeyXJKRTDFJXNRYRA-UHFFFAOYSA-N
MW393.42 g/mol
LogP4.50
Rot. Bonds4

About 3-[5-(1,3-dioxan-2-yl)furan-2-yl]-1-[(2-fluorophenyl)methyl]indazol-5-amine

3-[5-(1,3-dioxan-2-yl)furan-2-yl]-1-[(2-fluorophenyl)methyl]indazol-5-amine (PubChem CID 21334482) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is 3-[5-(1,3-dioxan-2-yl)furan-2-yl]-1-[(2-fluorophenyl)methyl]indazol-5-amine.

Molecular Properties

Compound Name3-[5-(1,3-dioxan-2-yl)furan-2-yl]-1-[(2-fluorophenyl)methyl]indazol-5-amine
PubChem CID21334482
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Name3-[5-(1,3-dioxan-2-yl)furan-2-yl]-1-[(2-fluorophenyl)methyl]indazol-5-amine
SMILESNc1ccc2c(c1)c(-c1ccc(C3OCCCO3)o1)nn2Cc1ccccc1F
InChIInChI=1S/C22H20FN3O3/c23-17-5-2-1-4-14(17)13-26-18-7-6-15(24)12-16(18)21(25-26)19-8-9-20(29-19)22-27-10-3-11-28-22/h1-2,4-9,12,22H,3,10-11,13,24H2
InChIKeyXJKRTDFJXNRYRA-UHFFFAOYSA-N
XLogP4.50
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-dioxan-2-yl)furan-2-yl]-1-[(2-fluorophenyl)methyl]indazol-5-amine?
The IUPAC name of 3-[5-(1,3-dioxan-2-yl)furan-2-yl]-1-[(2-fluorophenyl)methyl]indazol-5-amine (CID 21334482) is 3-[5-(1,3-dioxan-2-yl)furan-2-yl]-1-[(2-fluorophenyl)methyl]indazol-5-amine.
What is the SMILES notation for 3-[5-(1,3-dioxan-2-yl)furan-2-yl]-1-[(2-fluorophenyl)methyl]indazol-5-amine?
The canonical SMILES for 3-[5-(1,3-dioxan-2-yl)furan-2-yl]-1-[(2-fluorophenyl)methyl]indazol-5-amine is Nc1ccc2c(c1)c(-c1ccc(C3OCCCO3)o1)nn2Cc1ccccc1F.
What is the InChIKey of 3-[5-(1,3-dioxan-2-yl)furan-2-yl]-1-[(2-fluorophenyl)methyl]indazol-5-amine?
The InChIKey is XJKRTDFJXNRYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3/c23-17-5-2-1-4-14(17)13-26-18-7-6-15(24)12-16(18)21(25-26)19-8-9-20(29-19)22-27-10-3-11-28-22/h1-2,4-9,12,22H,3,10-11,13,24H2.
What are the key properties of 3-[5-(1,3-dioxan-2-yl)furan-2-yl]-1-[(2-fluorophenyl)methyl]indazol-5-amine?
3-[5-(1,3-dioxan-2-yl)furan-2-yl]-1-[(2-fluorophenyl)methyl]indazol-5-amine has a molecular weight of 393.42 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,3-dioxan-2-yl)furan-2-yl]-1-[(2-fluorophenyl)methyl]indazol-5-amine is sourced from PubChem (CID 21334482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).