1-[3-(dimethylamino)propyl]-3-fluoro-4-(4-iodo-2-methylanilino)-5-[5-(prop-2-enylamino)-1,3,4-oxadiazol-2-yl]pyridin-2-one

C22H26FIN6O2 — CID 11685408

IUPAC1-[3-(dimethylamino)propyl]-3-fluoro-4-(4-iodo-2-methylanilino)-5-[5-(prop-2-enylamino)-1,3,4-oxadiazol-2-yl]pyridin-2-one
SMILESC=CCNc1nnc(-c2cn(CCCN(C)C)c(=O)c(F)c2Nc2ccc(I)cc2C)o1
InChIInChI=1S/C22H26FIN6O2/c1-5-9-25-22-28-27-20(32-22)16-13-30(11-6-10-29(3)4)21(31)18(23)19(16)26-17-8-7-15(24)12-14(17)2/h5,7-8,12-13,26H,1,6,9-11H2,2-4H3,(H,25,28)
InChIKeyQRCWAVKSMDAKKW-UHFFFAOYSA-N
MW552.39 g/mol
LogP4.24
Rot. Bonds10

About 1-[3-(dimethylamino)propyl]-3-fluoro-4-(4-iodo-2-methylanilino)-5-[5-(prop-2-enylamino)-1,3,4-oxadiazol-2-yl]pyridin-2-one

1-[3-(dimethylamino)propyl]-3-fluoro-4-(4-iodo-2-methylanilino)-5-[5-(prop-2-enylamino)-1,3,4-oxadiazol-2-yl]pyridin-2-one (PubChem CID 11685408) has the molecular formula C22H26FIN6O2 and a molecular weight of 552.39 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-3-fluoro-4-(4-iodo-2-methylanilino)-5-[5-(prop-2-enylamino)-1,3,4-oxadiazol-2-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-3-fluoro-4-(4-iodo-2-methylanilino)-5-[5-(prop-2-enylamino)-1,3,4-oxadiazol-2-yl]pyridin-2-one
PubChem CID11685408
Molecular FormulaC22H26FIN6O2
Molecular Weight552.39 g/mol
Exact Mass552.11
IUPAC Name1-[3-(dimethylamino)propyl]-3-fluoro-4-(4-iodo-2-methylanilino)-5-[5-(prop-2-enylamino)-1,3,4-oxadiazol-2-yl]pyridin-2-one
SMILESC=CCNc1nnc(-c2cn(CCCN(C)C)c(=O)c(F)c2Nc2ccc(I)cc2C)o1
InChIInChI=1S/C22H26FIN6O2/c1-5-9-25-22-28-27-20(32-22)16-13-30(11-6-10-29(3)4)21(31)18(23)19(16)26-17-8-7-15(24)12-14(17)2/h5,7-8,12-13,26H,1,6,9-11H2,2-4H3,(H,25,28)
InChIKeyQRCWAVKSMDAKKW-UHFFFAOYSA-N
XLogP4.24
TPSA88.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.39
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-3-fluoro-4-(4-iodo-2-methylanilino)-5-[5-(prop-2-enylamino)-1,3,4-oxadiazol-2-yl]pyridin-2-one?
The IUPAC name of 1-[3-(dimethylamino)propyl]-3-fluoro-4-(4-iodo-2-methylanilino)-5-[5-(prop-2-enylamino)-1,3,4-oxadiazol-2-yl]pyridin-2-one (CID 11685408) is 1-[3-(dimethylamino)propyl]-3-fluoro-4-(4-iodo-2-methylanilino)-5-[5-(prop-2-enylamino)-1,3,4-oxadiazol-2-yl]pyridin-2-one.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-3-fluoro-4-(4-iodo-2-methylanilino)-5-[5-(prop-2-enylamino)-1,3,4-oxadiazol-2-yl]pyridin-2-one?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-3-fluoro-4-(4-iodo-2-methylanilino)-5-[5-(prop-2-enylamino)-1,3,4-oxadiazol-2-yl]pyridin-2-one is C=CCNc1nnc(-c2cn(CCCN(C)C)c(=O)c(F)c2Nc2ccc(I)cc2C)o1.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-3-fluoro-4-(4-iodo-2-methylanilino)-5-[5-(prop-2-enylamino)-1,3,4-oxadiazol-2-yl]pyridin-2-one?
The InChIKey is QRCWAVKSMDAKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FIN6O2/c1-5-9-25-22-28-27-20(32-22)16-13-30(11-6-10-29(3)4)21(31)18(23)19(16)26-17-8-7-15(24)12-14(17)2/h5,7-8,12-13,26H,1,6,9-11H2,2-4H3,(H,25,28).
What are the key properties of 1-[3-(dimethylamino)propyl]-3-fluoro-4-(4-iodo-2-methylanilino)-5-[5-(prop-2-enylamino)-1,3,4-oxadiazol-2-yl]pyridin-2-one?
1-[3-(dimethylamino)propyl]-3-fluoro-4-(4-iodo-2-methylanilino)-5-[5-(prop-2-enylamino)-1,3,4-oxadiazol-2-yl]pyridin-2-one has a molecular weight of 552.39 g/mol, XLogP of 4.24, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-3-fluoro-4-(4-iodo-2-methylanilino)-5-[5-(prop-2-enylamino)-1,3,4-oxadiazol-2-yl]pyridin-2-one is sourced from PubChem (CID 11685408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).