CID 159169356

C26H22FN7O3S — CID 159169356

IUPAC—
SMILESCc1ccc(-c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(C4CC4)cc3F)n2)cc1.N=S(=O)=O
InChIInChI=1S/C26H21FN6O.HNO2S/c1-16-3-5-18(6-4-16)22-14-24(30-26(34)20-15-29-32-12-2-11-28-25(20)32)33(31-22)23-10-9-19(13-21(23)27)17-7-8-17;1-4(2)3/h2-6,9-15,17H,7-8H2,1H3,(H,30,34);1H
InChIKeyKLMFRXBZUHDNQB-UHFFFAOYSA-N
MW531.57 g/mol
LogP4.79
Rot. Bonds5

About CID 159169356

CID 159169356 (PubChem CID 159169356) has the molecular formula C26H22FN7O3S and a molecular weight of 531.57 g/mol.

Molecular Properties

Compound NameCID 159169356
PubChem CID159169356
Molecular FormulaC26H22FN7O3S
Molecular Weight531.57 g/mol
Exact Mass531.15
IUPAC Name—
SMILESCc1ccc(-c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(C4CC4)cc3F)n2)cc1.N=S(=O)=O
InChIInChI=1S/C26H21FN6O.HNO2S/c1-16-3-5-18(6-4-16)22-14-24(30-26(34)20-15-29-32-12-2-11-28-25(20)32)33(31-22)23-10-9-19(13-21(23)27)17-7-8-17;1-4(2)3/h2-6,9-15,17H,7-8H2,1H3,(H,30,34);1H
InChIKeyKLMFRXBZUHDNQB-UHFFFAOYSA-N
XLogP4.79
TPSA135.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.57
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of CID 159169356?
The IUPAC name of CID 159169356 (CID 159169356) is not available.
What is the SMILES notation for CID 159169356?
The canonical SMILES for CID 159169356 is Cc1ccc(-c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(C4CC4)cc3F)n2)cc1.N=S(=O)=O.
What is the InChIKey of CID 159169356?
The InChIKey is KLMFRXBZUHDNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN6O.HNO2S/c1-16-3-5-18(6-4-16)22-14-24(30-26(34)20-15-29-32-12-2-11-28-25(20)32)33(31-22)23-10-9-19(13-21(23)27)17-7-8-17;1-4(2)3/h2-6,9-15,17H,7-8H2,1H3,(H,30,34);1H.
What are the key properties of CID 159169356?
CID 159169356 has a molecular weight of 531.57 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159169356 is sourced from PubChem (CID 159169356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).