CID 58040151

C19H22F3N7O4S — CID 58040151

IUPAC—
SMILESC[S+](=O)([O-])N1CCC(Nc2nc(Nc3ccc4c(c3)NC(=O)C4)nc(OCC(F)(F)F)n2)CC1
InChIInChI=1S/C19H22F3N7O4S/c1-34(31,32)29-6-4-12(5-7-29)23-16-26-17(28-18(27-16)33-10-19(20,21)22)24-13-3-2-11-8-15(30)25-14(11)9-13/h2-3,9,12H,4-8,10H2,1H3,(H3-,23,24,25,26,27,28,30,31,32)
InChIKeyZPTSQSFBTPYSNY-UHFFFAOYSA-N
MW501.49 g/mol
LogP2.10
Rot. Bonds7

About CID 58040151

CID 58040151 (PubChem CID 58040151) has the molecular formula C19H22F3N7O4S and a molecular weight of 501.49 g/mol.

Molecular Properties

Compound NameCID 58040151
PubChem CID58040151
Molecular FormulaC19H22F3N7O4S
Molecular Weight501.49 g/mol
Exact Mass501.14
IUPAC Name—
SMILESC[S+](=O)([O-])N1CCC(Nc2nc(Nc3ccc4c(c3)NC(=O)C4)nc(OCC(F)(F)F)n2)CC1
InChIInChI=1S/C19H22F3N7O4S/c1-34(31,32)29-6-4-12(5-7-29)23-16-26-17(28-18(27-16)33-10-19(20,21)22)24-13-3-2-11-8-15(30)25-14(11)9-13/h2-3,9,12H,4-8,10H2,1H3,(H3-,23,24,25,26,27,28,30,31,32)
InChIKeyZPTSQSFBTPYSNY-UHFFFAOYSA-N
XLogP2.10
TPSA144.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.49
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58040151?
The IUPAC name of CID 58040151 (CID 58040151) is not available.
What is the SMILES notation for CID 58040151?
The canonical SMILES for CID 58040151 is C[S+](=O)([O-])N1CCC(Nc2nc(Nc3ccc4c(c3)NC(=O)C4)nc(OCC(F)(F)F)n2)CC1.
What is the InChIKey of CID 58040151?
The InChIKey is ZPTSQSFBTPYSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N7O4S/c1-34(31,32)29-6-4-12(5-7-29)23-16-26-17(28-18(27-16)33-10-19(20,21)22)24-13-3-2-11-8-15(30)25-14(11)9-13/h2-3,9,12H,4-8,10H2,1H3,(H3-,23,24,25,26,27,28,30,31,32).
What are the key properties of CID 58040151?
CID 58040151 has a molecular weight of 501.49 g/mol, XLogP of 2.10, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58040151 is sourced from PubChem (CID 58040151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).