CID 174037006

C22H22B3FN8O5S — CID 174037006

IUPAC—
SMILES[B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cc(F)cc(-c2cc(NS(C)(=O)=O)n(C)n2)c1OC
InChIInChI=1S/C22H22B3FN8O5S/c1-34-17(33-40(3,37)38)9-13(32-34)12-6-11(26)7-15(19(12)39-2)27-14-8-16(28-20(35)10-4-5-10)30-31-18(14)21(36)29-22(23,24)25/h6-10,33H,4-5H2,1-3H3,(H,29,36)(H2,27,28,30,35)
InChIKeyPPRQRGYUYZQABS-UHFFFAOYSA-N
MW561.97 g/mol
LogP0.34
Rot. Bonds10

About CID 174037006

CID 174037006 (PubChem CID 174037006) has the molecular formula C22H22B3FN8O5S and a molecular weight of 561.97 g/mol.

Molecular Properties

Compound NameCID 174037006
PubChem CID174037006
Molecular FormulaC22H22B3FN8O5S
Molecular Weight561.97 g/mol
Exact Mass562.17
IUPAC Name—
SMILES[B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cc(F)cc(-c2cc(NS(C)(=O)=O)n(C)n2)c1OC
InChIInChI=1S/C22H22B3FN8O5S/c1-34-17(33-40(3,37)38)9-13(32-34)12-6-11(26)7-15(19(12)39-2)27-14-8-16(28-20(35)10-4-5-10)30-31-18(14)21(36)29-22(23,24)25/h6-10,33H,4-5H2,1-3H3,(H,29,36)(H2,27,28,30,35)
InChIKeyPPRQRGYUYZQABS-UHFFFAOYSA-N
XLogP0.34
TPSA169.23 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.97
LogP ≤ 50.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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 174037006?
The IUPAC name of CID 174037006 (CID 174037006) is not available.
What is the SMILES notation for CID 174037006?
The canonical SMILES for CID 174037006 is [B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cc(F)cc(-c2cc(NS(C)(=O)=O)n(C)n2)c1OC.
What is the InChIKey of CID 174037006?
The InChIKey is PPRQRGYUYZQABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22B3FN8O5S/c1-34-17(33-40(3,37)38)9-13(32-34)12-6-11(26)7-15(19(12)39-2)27-14-8-16(28-20(35)10-4-5-10)30-31-18(14)21(36)29-22(23,24)25/h6-10,33H,4-5H2,1-3H3,(H,29,36)(H2,27,28,30,35).
What are the key properties of CID 174037006?
CID 174037006 has a molecular weight of 561.97 g/mol, XLogP of 0.34, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174037006 is sourced from PubChem (CID 174037006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).