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

C25H21FN4O4 — CID 67042537

IUPACmethyl 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2cc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)ccn2)c[nH]1
InChIInChI=1S/C25H21FN4O4/c1-15-3-8-20(26)22(11-15)30-25(32)29-17-4-6-18(7-5-17)34-19-9-10-27-21(13-19)16-12-23(28-14-16)24(31)33-2/h3-14,28H,1-2H3,(H2,29,30,32)
InChIKeyXZQJQYSDFRPEAO-UHFFFAOYSA-N
MW460.47 g/mol
LogP5.75
Rot. Bonds6

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

methyl 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-2-carboxylate (PubChem CID 67042537) has the molecular formula C25H21FN4O4 and a molecular weight of 460.47 g/mol. Its IUPAC name is methyl 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-2-carboxylate
PubChem CID67042537
Molecular FormulaC25H21FN4O4
Molecular Weight460.47 g/mol
Exact Mass460.15
IUPAC Namemethyl 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2cc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)ccn2)c[nH]1
InChIInChI=1S/C25H21FN4O4/c1-15-3-8-20(26)22(11-15)30-25(32)29-17-4-6-18(7-5-17)34-19-9-10-27-21(13-19)16-12-23(28-14-16)24(31)33-2/h3-14,28H,1-2H3,(H2,29,30,32)
InChIKeyXZQJQYSDFRPEAO-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 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-2-carboxylate (CID 67042537) is methyl 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(-c2cc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)ccn2)c[nH]1.
What is the InChIKey of methyl 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-2-carboxylate?
The InChIKey is XZQJQYSDFRPEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O4/c1-15-3-8-20(26)22(11-15)30-25(32)29-17-4-6-18(7-5-17)34-19-9-10-27-21(13-19)16-12-23(28-14-16)24(31)33-2/h3-14,28H,1-2H3,(H2,29,30,32).
What are the key properties of methyl 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-2-carboxylate?
methyl 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-2-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 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 67042537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).