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

C25H20F2N4O4 — CID 67042475

IUPACmethyl 5-[4-[2-fluoro-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)cc3F)ccn2)c1
InChIInChI=1S/C25H20F2N4O4/c1-14-3-5-18(26)20(9-14)31-25(33)30-16-4-6-23(19(27)11-16)35-17-7-8-28-22(12-17)21-10-15(13-29-21)24(32)34-2/h3-13,29H,1-2H3,(H2,30,31,33)
InChIKeyGDVIJPSACXJPNX-UHFFFAOYSA-N
MW478.46 g/mol
LogP5.89
Rot. Bonds6

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

methyl 5-[4-[2-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate (PubChem CID 67042475) has the molecular formula C25H20F2N4O4 and a molecular weight of 478.46 g/mol. Its IUPAC name is methyl 5-[4-[2-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[2-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate
PubChem CID67042475
Molecular FormulaC25H20F2N4O4
Molecular Weight478.46 g/mol
Exact Mass478.15
IUPAC Namemethyl 5-[4-[2-fluoro-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)cc3F)ccn2)c1
InChIInChI=1S/C25H20F2N4O4/c1-14-3-5-18(26)20(9-14)31-25(33)30-16-4-6-23(19(27)11-16)35-17-7-8-28-22(12-17)21-10-15(13-29-21)24(32)34-2/h3-13,29H,1-2H3,(H2,30,31,33)
InChIKeyGDVIJPSACXJPNX-UHFFFAOYSA-N
XLogP5.89
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.46
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[2-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[4-[2-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate (CID 67042475) is methyl 5-[4-[2-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[4-[2-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[4-[2-fluoro-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)cc3F)ccn2)c1.
What is the InChIKey of methyl 5-[4-[2-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate?
The InChIKey is GDVIJPSACXJPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N4O4/c1-14-3-5-18(26)20(9-14)31-25(33)30-16-4-6-23(19(27)11-16)35-17-7-8-28-22(12-17)21-10-15(13-29-21)24(32)34-2/h3-13,29H,1-2H3,(H2,30,31,33).
What are the key properties of methyl 5-[4-[2-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate?
methyl 5-[4-[2-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate has a molecular weight of 478.46 g/mol, XLogP of 5.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[2-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 67042475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).