CID 90246735

C21H19F2N3O3 — CID 90246735

IUPAC—
SMILESNC1=NC2(CO1)c1cc(-c3ccc(F)nc3F)ccc1OC1(CCC1)C21COC1
InChIInChI=1S/C21H19F2N3O3/c22-16-5-3-13(17(23)25-16)12-2-4-15-14(8-12)21(11-28-18(24)26-21)19(9-27-10-19)20(29-15)6-1-7-20/h2-5,8H,1,6-7,9-11H2,(H2,24,26)
InChIKeyGNSLGVRHWMTDBJ-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.90
Rot. Bonds1

About CID 90246735

CID 90246735 (PubChem CID 90246735) has the molecular formula C21H19F2N3O3 and a molecular weight of 399.40 g/mol.

Molecular Properties

Compound NameCID 90246735
PubChem CID90246735
Molecular FormulaC21H19F2N3O3
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name—
SMILESNC1=NC2(CO1)c1cc(-c3ccc(F)nc3F)ccc1OC1(CCC1)C21COC1
InChIInChI=1S/C21H19F2N3O3/c22-16-5-3-13(17(23)25-16)12-2-4-15-14(8-12)21(11-28-18(24)26-21)19(9-27-10-19)20(29-15)6-1-7-20/h2-5,8H,1,6-7,9-11H2,(H2,24,26)
InChIKeyGNSLGVRHWMTDBJ-UHFFFAOYSA-N
XLogP2.90
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 90246735?
The IUPAC name of CID 90246735 (CID 90246735) is not available.
What is the SMILES notation for CID 90246735?
The canonical SMILES for CID 90246735 is NC1=NC2(CO1)c1cc(-c3ccc(F)nc3F)ccc1OC1(CCC1)C21COC1.
What is the InChIKey of CID 90246735?
The InChIKey is GNSLGVRHWMTDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O3/c22-16-5-3-13(17(23)25-16)12-2-4-15-14(8-12)21(11-28-18(24)26-21)19(9-27-10-19)20(29-15)6-1-7-20/h2-5,8H,1,6-7,9-11H2,(H2,24,26).
What are the key properties of CID 90246735?
CID 90246735 has a molecular weight of 399.40 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90246735 is sourced from PubChem (CID 90246735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).