CID 68759988

C28H28F3N11NaO2S — CID 68759988

IUPAC—
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(C3=NOC(c4cccc(-n5cncn5)c4)C3)cs2)CC1.[Na].c1nc[nH]n1
InChIInChI=1S/C26H25F3N8O2S.C2H3N3.Na/c1-16-9-23(26(27,28)29)33-36(16)12-24(38)35-7-5-17(6-8-35)25-32-21(13-40-25)20-11-22(39-34-20)18-3-2-4-19(10-18)37-15-30-14-31-37;1-3-2-5-4-1;/h2-4,9-10,13-15,17,22H,5-8,11-12H2,1H3;1-2H,(H,3,4,5);
InChIKeySBQMUSBCNPERPR-UHFFFAOYSA-N
MW662.66 g/mol
LogP3.94
Rot. Bonds6

About CID 68759988

CID 68759988 (PubChem CID 68759988) has the molecular formula C28H28F3N11NaO2S and a molecular weight of 662.66 g/mol.

Molecular Properties

Compound NameCID 68759988
PubChem CID68759988
Molecular FormulaC28H28F3N11NaO2S
Molecular Weight662.66 g/mol
Exact Mass662.20
IUPAC Name—
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(C3=NOC(c4cccc(-n5cncn5)c4)C3)cs2)CC1.[Na].c1nc[nH]n1
InChIInChI=1S/C26H25F3N8O2S.C2H3N3.Na/c1-16-9-23(26(27,28)29)33-36(16)12-24(38)35-7-5-17(6-8-35)25-32-21(13-40-25)20-11-22(39-34-20)18-3-2-4-19(10-18)37-15-30-14-31-37;1-3-2-5-4-1;/h2-4,9-10,13-15,17,22H,5-8,11-12H2,1H3;1-2H,(H,3,4,5);
InChIKeySBQMUSBCNPERPR-UHFFFAOYSA-N
XLogP3.94
TPSA144.89 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.66
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of CID 68759988?
The IUPAC name of CID 68759988 (CID 68759988) is not available.
What is the SMILES notation for CID 68759988?
The canonical SMILES for CID 68759988 is Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(C3=NOC(c4cccc(-n5cncn5)c4)C3)cs2)CC1.[Na].c1nc[nH]n1.
What is the InChIKey of CID 68759988?
The InChIKey is SBQMUSBCNPERPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N8O2S.C2H3N3.Na/c1-16-9-23(26(27,28)29)33-36(16)12-24(38)35-7-5-17(6-8-35)25-32-21(13-40-25)20-11-22(39-34-20)18-3-2-4-19(10-18)37-15-30-14-31-37;1-3-2-5-4-1;/h2-4,9-10,13-15,17,22H,5-8,11-12H2,1H3;1-2H,(H,3,4,5);.
What are the key properties of CID 68759988?
CID 68759988 has a molecular weight of 662.66 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68759988 is sourced from PubChem (CID 68759988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).