methyl 4-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]-1H-pyrrole-2-carboxylate

C26H21F2N3O4 — CID 59362443

IUPACmethyl 4-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(CNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)c2)c[nH]1
InChIInChI=1S/C26H21F2N3O4/c1-35-26(34)23-12-19(14-29-23)18-5-2-4-16(10-18)13-30-24(32)20-6-3-9-31(25(20)33)15-17-7-8-21(27)22(28)11-17/h2-12,14,29H,13,15H2,1H3,(H,30,32)
InChIKeyLNVPKMLJZAKJEU-UHFFFAOYSA-N
MW477.47 g/mol
LogP3.89
Rot. Bonds7

About methyl 4-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]-1H-pyrrole-2-carboxylate

methyl 4-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]-1H-pyrrole-2-carboxylate (PubChem CID 59362443) has the molecular formula C26H21F2N3O4 and a molecular weight of 477.47 g/mol. Its IUPAC name is methyl 4-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]-1H-pyrrole-2-carboxylate
PubChem CID59362443
Molecular FormulaC26H21F2N3O4
Molecular Weight477.47 g/mol
Exact Mass477.15
IUPAC Namemethyl 4-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(CNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)c2)c[nH]1
InChIInChI=1S/C26H21F2N3O4/c1-35-26(34)23-12-19(14-29-23)18-5-2-4-16(10-18)13-30-24(32)20-6-3-9-31(25(20)33)15-17-7-8-21(27)22(28)11-17/h2-12,14,29H,13,15H2,1H3,(H,30,32)
InChIKeyLNVPKMLJZAKJEU-UHFFFAOYSA-N
XLogP3.89
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]-1H-pyrrole-2-carboxylate (CID 59362443) is methyl 4-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(-c2cccc(CNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)c2)c[nH]1.
What is the InChIKey of methyl 4-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]-1H-pyrrole-2-carboxylate?
The InChIKey is LNVPKMLJZAKJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N3O4/c1-35-26(34)23-12-19(14-29-23)18-5-2-4-16(10-18)13-30-24(32)20-6-3-9-31(25(20)33)15-17-7-8-21(27)22(28)11-17/h2-12,14,29H,13,15H2,1H3,(H,30,32).
What are the key properties of methyl 4-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]-1H-pyrrole-2-carboxylate?
methyl 4-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]-1H-pyrrole-2-carboxylate has a molecular weight of 477.47 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 59362443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).