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

C25H21FN4O4 — CID 67042496

IUPACmethyl 5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c[nH]c(-c2cc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)ccn2)c1
InChIInChI=1S/C25H21FN4O4/c1-15-3-8-20(26)21(11-15)30-25(32)29-17-4-6-18(7-5-17)34-19-9-10-27-23(13-19)22-12-16(14-28-22)24(31)33-2/h3-14,28H,1-2H3,(H2,29,30,32)
InChIKeyAMXSBDZACGANLM-UHFFFAOYSA-N
MW460.47 g/mol
LogP5.75
Rot. Bonds6

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

methyl 5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate (PubChem CID 67042496) has the molecular formula C25H21FN4O4 and a molecular weight of 460.47 g/mol. Its IUPAC name is methyl 5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate
PubChem CID67042496
Molecular FormulaC25H21FN4O4
Molecular Weight460.47 g/mol
Exact Mass460.15
IUPAC Namemethyl 5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c[nH]c(-c2cc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)ccn2)c1
InChIInChI=1S/C25H21FN4O4/c1-15-3-8-20(26)21(11-15)30-25(32)29-17-4-6-18(7-5-17)34-19-9-10-27-23(13-19)22-12-16(14-28-22)24(31)33-2/h3-14,28H,1-2H3,(H2,29,30,32)
InChIKeyAMXSBDZACGANLM-UHFFFAOYSA-N
XLogP5.75
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.47
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate (CID 67042496) is methyl 5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c[nH]c(-c2cc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)ccn2)c1.
What is the InChIKey of methyl 5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate?
The InChIKey is AMXSBDZACGANLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O4/c1-15-3-8-20(26)21(11-15)30-25(32)29-17-4-6-18(7-5-17)34-19-9-10-27-23(13-19)22-12-16(14-28-22)24(31)33-2/h3-14,28H,1-2H3,(H2,29,30,32).
What are the key properties of methyl 5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate?
methyl 5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate has a molecular weight of 460.47 g/mol, XLogP of 5.75, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 67042496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).