CID 169253261

C24H24FIN5O2- — CID 169253261

IUPAC—
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NC[C@H]3[I-]C/C=C(/C)CNc1cnccc1-2
InChIInChI=1S/C24H24FIN5O2/c1-13-6-8-26-16-11-29-24(32)19-21(16)31-20(14-7-9-27-12-18(14)28-10-13)22(19)30-17-5-3-4-15(25)23(17)33-2/h3-7,9,12,16,28,30-31H,8,10-11H2,1-2H3,(H,29,32)/q-1/b13-6-/t16-/m1/s1
InChIKeyPLAYHMLSYMDUCC-ORDXOSSNSA-N
MW560.39 g/mol
LogP1.21
Rot. Bonds3

About CID 169253261

CID 169253261 (PubChem CID 169253261) has the molecular formula C24H24FIN5O2- and a molecular weight of 560.39 g/mol.

Molecular Properties

Compound NameCID 169253261
PubChem CID169253261
Molecular FormulaC24H24FIN5O2-
Molecular Weight560.39 g/mol
Exact Mass560.10
IUPAC Name—
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NC[C@H]3[I-]C/C=C(/C)CNc1cnccc1-2
InChIInChI=1S/C24H24FIN5O2/c1-13-6-8-26-16-11-29-24(32)19-21(16)31-20(14-7-9-27-12-18(14)28-10-13)22(19)30-17-5-3-4-15(25)23(17)33-2/h3-7,9,12,16,28,30-31H,8,10-11H2,1-2H3,(H,29,32)/q-1/b13-6-/t16-/m1/s1
InChIKeyPLAYHMLSYMDUCC-ORDXOSSNSA-N
XLogP1.21
TPSA91.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.39
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

CID 169252920
CID 169252920
CID 169252962
CID 169252962
CID 169253266
CID 169253266
CID 169252594
CID 169252594
CID 169253169
CID 169253169
CID 169252760
CID 169252760
CID 169253074
CID 169253074
CID 169253061
CID 169253061
CID 169253259
CID 169253259
CID 169253162
CID 169253162
CID 169252584
CID 169252584
3-(3-fluoro-2-methoxyanilino)-2-[3-(iodoamino)-4-pyridinyl]-7-iodoiodanuidyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 169253039

Frequently Asked Questions

What is the IUPAC name of CID 169253261?
The IUPAC name of CID 169253261 (CID 169253261) is not available.
What is the SMILES notation for CID 169253261?
The canonical SMILES for CID 169253261 is COc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NC[C@H]3[I-]C/C=C(/C)CNc1cnccc1-2.
What is the InChIKey of CID 169253261?
The InChIKey is PLAYHMLSYMDUCC-ORDXOSSNSA-N. The full InChI is InChI=1S/C24H24FIN5O2/c1-13-6-8-26-16-11-29-24(32)19-21(16)31-20(14-7-9-27-12-18(14)28-10-13)22(19)30-17-5-3-4-15(25)23(17)33-2/h3-7,9,12,16,28,30-31H,8,10-11H2,1-2H3,(H,29,32)/q-1/b13-6-/t16-/m1/s1.
What are the key properties of CID 169253261?
CID 169253261 has a molecular weight of 560.39 g/mol, XLogP of 1.21, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169253261 is sourced from PubChem (CID 169253261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).