5-(difluoromethyl)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one

C25H23F3N4O2 — CID 46947451

IUPAC5-(difluoromethyl)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one
SMILESCOc1cc(Nc2cc(C(F)F)cn([C@@H](C)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H23F3N4O2/c1-15-12-31(14-29-15)22-9-8-20(11-23(22)34-3)30-21-10-18(24(27)28)13-32(25(21)33)16(2)17-4-6-19(26)7-5-17/h4-14,16,24,30H,1-3H3/t16-/m0/s1
InChIKeyABIOZVKYLAAENM-INIZCTEOSA-N
MW468.48 g/mol
LogP5.78
Rot. Bonds7

About 5-(difluoromethyl)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one

5-(difluoromethyl)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one (PubChem CID 46947451) has the molecular formula C25H23F3N4O2 and a molecular weight of 468.48 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one.

Molecular Properties

Compound Name5-(difluoromethyl)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one
PubChem CID46947451
Molecular FormulaC25H23F3N4O2
Molecular Weight468.48 g/mol
Exact Mass468.18
IUPAC Name5-(difluoromethyl)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one
SMILESCOc1cc(Nc2cc(C(F)F)cn([C@@H](C)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H23F3N4O2/c1-15-12-31(14-29-15)22-9-8-20(11-23(22)34-3)30-21-10-18(24(27)28)13-32(25(21)33)16(2)17-4-6-19(26)7-5-17/h4-14,16,24,30H,1-3H3/t16-/m0/s1
InChIKeyABIOZVKYLAAENM-INIZCTEOSA-N
XLogP5.78
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.48
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one?
The IUPAC name of 5-(difluoromethyl)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one (CID 46947451) is 5-(difluoromethyl)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one.
What is the SMILES notation for 5-(difluoromethyl)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one?
The canonical SMILES for 5-(difluoromethyl)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one is COc1cc(Nc2cc(C(F)F)cn([C@@H](C)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of 5-(difluoromethyl)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one?
The InChIKey is ABIOZVKYLAAENM-INIZCTEOSA-N. The full InChI is InChI=1S/C25H23F3N4O2/c1-15-12-31(14-29-15)22-9-8-20(11-23(22)34-3)30-21-10-18(24(27)28)13-32(25(21)33)16(2)17-4-6-19(26)7-5-17/h4-14,16,24,30H,1-3H3/t16-/m0/s1.
What are the key properties of 5-(difluoromethyl)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one?
5-(difluoromethyl)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one has a molecular weight of 468.48 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one is sourced from PubChem (CID 46947451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).