CID 171556276

C21H21BF2N4O2 — CID 171556276

IUPAC—
SMILES[B]C(O)(CC)C1C=C(C)C(c2cnc3cc(NC(=O)C4CC4(F)F)ncc3c2)=CN1
InChIInChI=1S/C21H21BF2N4O2/c1-3-20(22,30)17-4-11(2)14(10-26-17)12-5-13-9-27-18(6-16(13)25-8-12)28-19(29)15-7-21(15,23)24/h4-6,8-10,15,17,26,30H,3,7H2,1-2H3,(H,27,28,29)
InChIKeyZOCHUHXSZFBKGR-UHFFFAOYSA-N
MW410.23 g/mol
LogP2.75
Rot. Bonds5

About CID 171556276

CID 171556276 (PubChem CID 171556276) has the molecular formula C21H21BF2N4O2 and a molecular weight of 410.23 g/mol.

Molecular Properties

Compound NameCID 171556276
PubChem CID171556276
Molecular FormulaC21H21BF2N4O2
Molecular Weight410.23 g/mol
Exact Mass410.17
IUPAC Name—
SMILES[B]C(O)(CC)C1C=C(C)C(c2cnc3cc(NC(=O)C4CC4(F)F)ncc3c2)=CN1
InChIInChI=1S/C21H21BF2N4O2/c1-3-20(22,30)17-4-11(2)14(10-26-17)12-5-13-9-27-18(6-16(13)25-8-12)28-19(29)15-7-21(15,23)24/h4-6,8-10,15,17,26,30H,3,7H2,1-2H3,(H,27,28,29)
InChIKeyZOCHUHXSZFBKGR-UHFFFAOYSA-N
XLogP2.75
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.23
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 171556276?
The IUPAC name of CID 171556276 (CID 171556276) is not available.
What is the SMILES notation for CID 171556276?
The canonical SMILES for CID 171556276 is [B]C(O)(CC)C1C=C(C)C(c2cnc3cc(NC(=O)C4CC4(F)F)ncc3c2)=CN1.
What is the InChIKey of CID 171556276?
The InChIKey is ZOCHUHXSZFBKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BF2N4O2/c1-3-20(22,30)17-4-11(2)14(10-26-17)12-5-13-9-27-18(6-16(13)25-8-12)28-19(29)15-7-21(15,23)24/h4-6,8-10,15,17,26,30H,3,7H2,1-2H3,(H,27,28,29).
What are the key properties of CID 171556276?
CID 171556276 has a molecular weight of 410.23 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171556276 is sourced from PubChem (CID 171556276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).