methyl 5-[4-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate

C25H20FN3O4 — CID 51001627

IUPACmethyl 5-[4-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c[nH]c(-c2cc(Oc3cccc(C(=O)Nc4cc(C)ccc4F)c3)ccn2)c1
InChIInChI=1S/C25H20FN3O4/c1-15-6-7-20(26)21(10-15)29-24(30)16-4-3-5-18(11-16)33-19-8-9-27-23(13-19)22-12-17(14-28-22)25(31)32-2/h3-14,28H,1-2H3,(H,29,30)
InChIKeyNKTLRPAMUNWXJM-UHFFFAOYSA-N
MW445.45 g/mol
LogP5.36
Rot. Bonds6

About methyl 5-[4-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate

methyl 5-[4-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate (PubChem CID 51001627) has the molecular formula C25H20FN3O4 and a molecular weight of 445.45 g/mol. Its IUPAC name is methyl 5-[4-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate
PubChem CID51001627
Molecular FormulaC25H20FN3O4
Molecular Weight445.45 g/mol
Exact Mass445.14
IUPAC Namemethyl 5-[4-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c[nH]c(-c2cc(Oc3cccc(C(=O)Nc4cc(C)ccc4F)c3)ccn2)c1
InChIInChI=1S/C25H20FN3O4/c1-15-6-7-20(26)21(10-15)29-24(30)16-4-3-5-18(11-16)33-19-8-9-27-23(13-19)22-12-17(14-28-22)25(31)32-2/h3-14,28H,1-2H3,(H,29,30)
InChIKeyNKTLRPAMUNWXJM-UHFFFAOYSA-N
XLogP5.36
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.45
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[4-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate (CID 51001627) is methyl 5-[4-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[4-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[4-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c[nH]c(-c2cc(Oc3cccc(C(=O)Nc4cc(C)ccc4F)c3)ccn2)c1.
What is the InChIKey of methyl 5-[4-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate?
The InChIKey is NKTLRPAMUNWXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O4/c1-15-6-7-20(26)21(10-15)29-24(30)16-4-3-5-18(11-16)33-19-8-9-27-23(13-19)22-12-17(14-28-22)25(31)32-2/h3-14,28H,1-2H3,(H,29,30).
What are the key properties of methyl 5-[4-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate?
methyl 5-[4-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate has a molecular weight of 445.45 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 51001627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).