CID 174072314

C23H20BClF3N5O2S — CID 174072314

IUPAC—
SMILES[B][C@@](C(=O)NC1CCC(F)(F)CC1)(c1cncnc1)N(C(=O)[C@H](F)Cl)c1ccc(-c2cncs2)cc1
InChIInChI=1S/C23H20BClF3N5O2S/c24-23(15-9-29-12-30-10-15,21(35)32-16-5-7-22(27,28)8-6-16)33(20(34)19(25)26)17-3-1-14(2-4-17)18-11-31-13-36-18/h1-4,9-13,16,19H,5-8H2,(H,32,35)/t19-,23-/m0/s1
InChIKeyRSBDOOCGOPQBSU-CVDCTZTESA-N
MW533.77 g/mol
LogP4.18
Rot. Bonds7

About CID 174072314

CID 174072314 (PubChem CID 174072314) has the molecular formula C23H20BClF3N5O2S and a molecular weight of 533.77 g/mol.

Molecular Properties

Compound NameCID 174072314
PubChem CID174072314
Molecular FormulaC23H20BClF3N5O2S
Molecular Weight533.77 g/mol
Exact Mass533.11
IUPAC Name—
SMILES[B][C@@](C(=O)NC1CCC(F)(F)CC1)(c1cncnc1)N(C(=O)[C@H](F)Cl)c1ccc(-c2cncs2)cc1
InChIInChI=1S/C23H20BClF3N5O2S/c24-23(15-9-29-12-30-10-15,21(35)32-16-5-7-22(27,28)8-6-16)33(20(34)19(25)26)17-3-1-14(2-4-17)18-11-31-13-36-18/h1-4,9-13,16,19H,5-8H2,(H,32,35)/t19-,23-/m0/s1
InChIKeyRSBDOOCGOPQBSU-CVDCTZTESA-N
XLogP4.18
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.77
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174072314?
The IUPAC name of CID 174072314 (CID 174072314) is not available.
What is the SMILES notation for CID 174072314?
The canonical SMILES for CID 174072314 is [B][C@@](C(=O)NC1CCC(F)(F)CC1)(c1cncnc1)N(C(=O)[C@H](F)Cl)c1ccc(-c2cncs2)cc1.
What is the InChIKey of CID 174072314?
The InChIKey is RSBDOOCGOPQBSU-CVDCTZTESA-N. The full InChI is InChI=1S/C23H20BClF3N5O2S/c24-23(15-9-29-12-30-10-15,21(35)32-16-5-7-22(27,28)8-6-16)33(20(34)19(25)26)17-3-1-14(2-4-17)18-11-31-13-36-18/h1-4,9-13,16,19H,5-8H2,(H,32,35)/t19-,23-/m0/s1.
What are the key properties of CID 174072314?
CID 174072314 has a molecular weight of 533.77 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174072314 is sourced from PubChem (CID 174072314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).