CID 168952551

C26H26F3N4O2SSn+ — CID 168952551

IUPAC—
SMILESCc1nc(C(F)(F)F)cc(-c2ccnc3cc(CN4C(=O)C5C(C4O)C5(C)[Sn+])sc23)c1CC1CCNC1
InChIInChI=1S/C26H26F3N4O2S.Sn/c1-12-21-22(12)25(35)33(24(21)34)11-15-8-19-23(36-15)16(4-6-31-19)18-9-20(26(27,28)29)32-13(2)17(18)7-14-3-5-30-10-14;/h4,6,8-9,14,21-22,24,30,34H,3,5,7,10-11H2,1-2H3;/q;+1
InChIKeyTTYSMRXXJLOAIV-UHFFFAOYSA-N
MW634.29 g/mol
LogP4.09
Rot. Bonds5

About CID 168952551

CID 168952551 (PubChem CID 168952551) has the molecular formula C26H26F3N4O2SSn+ and a molecular weight of 634.29 g/mol.

Molecular Properties

Compound NameCID 168952551
PubChem CID168952551
Molecular FormulaC26H26F3N4O2SSn+
Molecular Weight634.29 g/mol
Exact Mass635.07
IUPAC Name—
SMILESCc1nc(C(F)(F)F)cc(-c2ccnc3cc(CN4C(=O)C5C(C4O)C5(C)[Sn+])sc23)c1CC1CCNC1
InChIInChI=1S/C26H26F3N4O2S.Sn/c1-12-21-22(12)25(35)33(24(21)34)11-15-8-19-23(36-15)16(4-6-31-19)18-9-20(26(27,28)29)32-13(2)17(18)7-14-3-5-30-10-14;/h4,6,8-9,14,21-22,24,30,34H,3,5,7,10-11H2,1-2H3;/q;+1
InChIKeyTTYSMRXXJLOAIV-UHFFFAOYSA-N
XLogP4.09
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.29
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 168952551?
The IUPAC name of CID 168952551 (CID 168952551) is not available.
What is the SMILES notation for CID 168952551?
The canonical SMILES for CID 168952551 is Cc1nc(C(F)(F)F)cc(-c2ccnc3cc(CN4C(=O)C5C(C4O)C5(C)[Sn+])sc23)c1CC1CCNC1.
What is the InChIKey of CID 168952551?
The InChIKey is TTYSMRXXJLOAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N4O2S.Sn/c1-12-21-22(12)25(35)33(24(21)34)11-15-8-19-23(36-15)16(4-6-31-19)18-9-20(26(27,28)29)32-13(2)17(18)7-14-3-5-30-10-14;/h4,6,8-9,14,21-22,24,30,34H,3,5,7,10-11H2,1-2H3;/q;+1.
What are the key properties of CID 168952551?
CID 168952551 has a molecular weight of 634.29 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168952551 is sourced from PubChem (CID 168952551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).