methyl 1-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]pyrrolidine-2-carboxylate

C28H28F2N6O5 — CID 135702847

IUPACmethyl 1-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]pyrrolidine-2-carboxylate
SMILES[H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(C4=NCCN4C)c3)c(F)c(N3CCCC3C(=O)OC)c2F)c1
InChIInChI=1S/C28H28F2N6O5/c1-35-12-10-33-25(35)16-5-3-6-17(13-16)40-26-21(29)23(36-11-4-7-18(36)28(38)39-2)22(30)27(34-26)41-20-14-15(24(31)32)8-9-19(20)37/h3,5-6,8-9,13-14,18,37H,4,7,10-12H2,1-2H3,(H3,31,32)
InChIKeyQBZPHAAXAJJTGH-UHFFFAOYSA-N
MW566.57 g/mol
LogP3.77
Rot. Bonds8

About methyl 1-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]pyrrolidine-2-carboxylate

methyl 1-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]pyrrolidine-2-carboxylate (PubChem CID 135702847) has the molecular formula C28H28F2N6O5 and a molecular weight of 566.57 g/mol. Its IUPAC name is methyl 1-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]pyrrolidine-2-carboxylate
PubChem CID135702847
Molecular FormulaC28H28F2N6O5
Molecular Weight566.57 g/mol
Exact Mass566.21
IUPAC Namemethyl 1-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]pyrrolidine-2-carboxylate
SMILES[H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(C4=NCCN4C)c3)c(F)c(N3CCCC3C(=O)OC)c2F)c1
InChIInChI=1S/C28H28F2N6O5/c1-35-12-10-33-25(35)16-5-3-6-17(13-16)40-26-21(29)23(36-11-4-7-18(36)28(38)39-2)22(30)27(34-26)41-20-14-15(24(31)32)8-9-19(20)37/h3,5-6,8-9,13-14,18,37H,4,7,10-12H2,1-2H3,(H3,31,32)
InChIKeyQBZPHAAXAJJTGH-UHFFFAOYSA-N
XLogP3.77
TPSA146.59 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.57
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 1-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]pyrrolidine-2-carboxylate (CID 135702847) is methyl 1-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]pyrrolidine-2-carboxylate is [H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(C4=NCCN4C)c3)c(F)c(N3CCCC3C(=O)OC)c2F)c1.
What is the InChIKey of methyl 1-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]pyrrolidine-2-carboxylate?
The InChIKey is QBZPHAAXAJJTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N6O5/c1-35-12-10-33-25(35)16-5-3-6-17(13-16)40-26-21(29)23(36-11-4-7-18(36)28(38)39-2)22(30)27(34-26)41-20-14-15(24(31)32)8-9-19(20)37/h3,5-6,8-9,13-14,18,37H,4,7,10-12H2,1-2H3,(H3,31,32).
What are the key properties of methyl 1-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]pyrrolidine-2-carboxylate?
methyl 1-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]pyrrolidine-2-carboxylate has a molecular weight of 566.57 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 135702847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).