methyl 1-[(4-fluorophenyl)methyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxopyridine-3-carboxylate

C25H23FN4O4 — CID 70271568

IUPACmethyl 1-[(4-fluorophenyl)methyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(Nc2ccc(-n3cnc(C)c3)c(OC)c2)c(=O)n(Cc2ccc(F)cc2)c1
InChIInChI=1S/C25H23FN4O4/c1-16-12-30(15-27-16)22-9-8-20(11-23(22)33-2)28-21-10-18(25(32)34-3)14-29(24(21)31)13-17-4-6-19(26)7-5-17/h4-12,14-15,28H,13H2,1-3H3
InChIKeyQRZDOJBCYKIABR-UHFFFAOYSA-N
MW462.48 g/mol
LogP4.07
Rot. Bonds7

About methyl 1-[(4-fluorophenyl)methyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxopyridine-3-carboxylate

methyl 1-[(4-fluorophenyl)methyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxopyridine-3-carboxylate (PubChem CID 70271568) has the molecular formula C25H23FN4O4 and a molecular weight of 462.48 g/mol. Its IUPAC name is methyl 1-[(4-fluorophenyl)methyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-fluorophenyl)methyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxopyridine-3-carboxylate
PubChem CID70271568
Molecular FormulaC25H23FN4O4
Molecular Weight462.48 g/mol
Exact Mass462.17
IUPAC Namemethyl 1-[(4-fluorophenyl)methyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(Nc2ccc(-n3cnc(C)c3)c(OC)c2)c(=O)n(Cc2ccc(F)cc2)c1
InChIInChI=1S/C25H23FN4O4/c1-16-12-30(15-27-16)22-9-8-20(11-23(22)33-2)28-21-10-18(25(32)34-3)14-29(24(21)31)13-17-4-6-19(26)7-5-17/h4-12,14-15,28H,13H2,1-3H3
InChIKeyQRZDOJBCYKIABR-UHFFFAOYSA-N
XLogP4.07
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-fluorophenyl)methyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-[(4-fluorophenyl)methyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxopyridine-3-carboxylate (CID 70271568) is methyl 1-[(4-fluorophenyl)methyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[(4-fluorophenyl)methyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-[(4-fluorophenyl)methyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxopyridine-3-carboxylate is COC(=O)c1cc(Nc2ccc(-n3cnc(C)c3)c(OC)c2)c(=O)n(Cc2ccc(F)cc2)c1.
What is the InChIKey of methyl 1-[(4-fluorophenyl)methyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxopyridine-3-carboxylate?
The InChIKey is QRZDOJBCYKIABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O4/c1-16-12-30(15-27-16)22-9-8-20(11-23(22)33-2)28-21-10-18(25(32)34-3)14-29(24(21)31)13-17-4-6-19(26)7-5-17/h4-12,14-15,28H,13H2,1-3H3.
What are the key properties of methyl 1-[(4-fluorophenyl)methyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxopyridine-3-carboxylate?
methyl 1-[(4-fluorophenyl)methyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxopyridine-3-carboxylate has a molecular weight of 462.48 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-fluorophenyl)methyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 70271568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).