4-fluoro-N-(7-propan-2-yl-1-prop-2-ynylindazol-3-yl)benzamide

C20H18FN3O — CID 171559422

IUPAC4-fluoro-N-(7-propan-2-yl-1-prop-2-ynylindazol-3-yl)benzamide
SMILESC#CCn1nc(NC(=O)c2ccc(F)cc2)c2cccc(C(C)C)c21
InChIInChI=1S/C20H18FN3O/c1-4-12-24-18-16(13(2)3)6-5-7-17(18)19(23-24)22-20(25)14-8-10-15(21)11-9-14/h1,5-11,13H,12H2,2-3H3,(H,22,23,25)
InChIKeyOODCIHOOWCYPFB-UHFFFAOYSA-N
MW335.38 g/mol
LogP4.18
Rot. Bonds4

About 4-fluoro-N-(7-propan-2-yl-1-prop-2-ynylindazol-3-yl)benzamide

4-fluoro-N-(7-propan-2-yl-1-prop-2-ynylindazol-3-yl)benzamide (PubChem CID 171559422) has the molecular formula C20H18FN3O and a molecular weight of 335.38 g/mol. Its IUPAC name is 4-fluoro-N-(7-propan-2-yl-1-prop-2-ynylindazol-3-yl)benzamide.

Molecular Properties

Compound Name4-fluoro-N-(7-propan-2-yl-1-prop-2-ynylindazol-3-yl)benzamide
PubChem CID171559422
Molecular FormulaC20H18FN3O
Molecular Weight335.38 g/mol
Exact Mass335.14
IUPAC Name4-fluoro-N-(7-propan-2-yl-1-prop-2-ynylindazol-3-yl)benzamide
SMILESC#CCn1nc(NC(=O)c2ccc(F)cc2)c2cccc(C(C)C)c21
InChIInChI=1S/C20H18FN3O/c1-4-12-24-18-16(13(2)3)6-5-7-17(18)19(23-24)22-20(25)14-8-10-15(21)11-9-14/h1,5-11,13H,12H2,2-3H3,(H,22,23,25)
InChIKeyOODCIHOOWCYPFB-UHFFFAOYSA-N
XLogP4.18
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(7-propan-2-yl-1-prop-2-ynylindazol-3-yl)benzamide?
The IUPAC name of 4-fluoro-N-(7-propan-2-yl-1-prop-2-ynylindazol-3-yl)benzamide (CID 171559422) is 4-fluoro-N-(7-propan-2-yl-1-prop-2-ynylindazol-3-yl)benzamide.
What is the SMILES notation for 4-fluoro-N-(7-propan-2-yl-1-prop-2-ynylindazol-3-yl)benzamide?
The canonical SMILES for 4-fluoro-N-(7-propan-2-yl-1-prop-2-ynylindazol-3-yl)benzamide is C#CCn1nc(NC(=O)c2ccc(F)cc2)c2cccc(C(C)C)c21.
What is the InChIKey of 4-fluoro-N-(7-propan-2-yl-1-prop-2-ynylindazol-3-yl)benzamide?
The InChIKey is OODCIHOOWCYPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O/c1-4-12-24-18-16(13(2)3)6-5-7-17(18)19(23-24)22-20(25)14-8-10-15(21)11-9-14/h1,5-11,13H,12H2,2-3H3,(H,22,23,25).
What are the key properties of 4-fluoro-N-(7-propan-2-yl-1-prop-2-ynylindazol-3-yl)benzamide?
4-fluoro-N-(7-propan-2-yl-1-prop-2-ynylindazol-3-yl)benzamide has a molecular weight of 335.38 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(7-propan-2-yl-1-prop-2-ynylindazol-3-yl)benzamide is sourced from PubChem (CID 171559422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).