CID 145001720

C26H26FN4O3S+ — CID 145001720

IUPAC—
SMILESC[S+](=O)(O)c1cccc(-c2cnn3cc(-c4ccc(OC5(CN6CC(F)C6)CC5)cc4)cnc23)c1
InChIInChI=1S/C26H25FN4O3S/c1-35(32,33)23-4-2-3-19(11-23)24-13-29-31-14-20(12-28-25(24)31)18-5-7-22(8-6-18)34-26(9-10-26)17-30-15-21(27)16-30/h2-8,11-14,21H,9-10,15-17H2,1H3/p+1
InChIKeyDRUCGTIGDISOFC-UHFFFAOYSA-O
MW493.58 g/mol
LogP4.59
Rot. Bonds7

About CID 145001720

CID 145001720 (PubChem CID 145001720) has the molecular formula C26H26FN4O3S+ and a molecular weight of 493.58 g/mol.

Molecular Properties

Compound NameCID 145001720
PubChem CID145001720
Molecular FormulaC26H26FN4O3S+
Molecular Weight493.58 g/mol
Exact Mass493.17
IUPAC Name—
SMILESC[S+](=O)(O)c1cccc(-c2cnn3cc(-c4ccc(OC5(CN6CC(F)C6)CC5)cc4)cnc23)c1
InChIInChI=1S/C26H25FN4O3S/c1-35(32,33)23-4-2-3-19(11-23)24-13-29-31-14-20(12-28-25(24)31)18-5-7-22(8-6-18)34-26(9-10-26)17-30-15-21(27)16-30/h2-8,11-14,21H,9-10,15-17H2,1H3/p+1
InChIKeyDRUCGTIGDISOFC-UHFFFAOYSA-O
XLogP4.59
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 145001720?
The IUPAC name of CID 145001720 (CID 145001720) is not available.
What is the SMILES notation for CID 145001720?
The canonical SMILES for CID 145001720 is C[S+](=O)(O)c1cccc(-c2cnn3cc(-c4ccc(OC5(CN6CC(F)C6)CC5)cc4)cnc23)c1.
What is the InChIKey of CID 145001720?
The InChIKey is DRUCGTIGDISOFC-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H25FN4O3S/c1-35(32,33)23-4-2-3-19(11-23)24-13-29-31-14-20(12-28-25(24)31)18-5-7-22(8-6-18)34-26(9-10-26)17-30-15-21(27)16-30/h2-8,11-14,21H,9-10,15-17H2,1H3/p+1.
What are the key properties of CID 145001720?
CID 145001720 has a molecular weight of 493.58 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145001720 is sourced from PubChem (CID 145001720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).