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

C30H33F2N7O5 — CID 135819648

IUPACethyl 2-[4-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]piperazin-1-yl]acetate
SMILES[H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(C4=NCCN4C)c3)c(F)c(N3CCN(CC(=O)OCC)CC3)c2F)c1
InChIInChI=1S/C30H33F2N7O5/c1-3-42-23(41)17-38-11-13-39(14-12-38)26-24(31)29(43-20-6-4-5-19(15-20)28-35-9-10-37(28)2)36-30(25(26)32)44-22-16-18(27(33)34)7-8-21(22)40/h4-8,15-16,40H,3,9-14,17H2,1-2H3,(H3,33,34)
InChIKeyGQYPNJNVERAXJA-UHFFFAOYSA-N
MW609.63 g/mol
LogP3.31
Rot. Bonds10

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

ethyl 2-[4-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]piperazin-1-yl]acetate (PubChem CID 135819648) has the molecular formula C30H33F2N7O5 and a molecular weight of 609.63 g/mol. Its IUPAC name is ethyl 2-[4-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]piperazin-1-yl]acetate
PubChem CID135819648
Molecular FormulaC30H33F2N7O5
Molecular Weight609.63 g/mol
Exact Mass609.25
IUPAC Nameethyl 2-[4-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]piperazin-1-yl]acetate
SMILES[H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(C4=NCCN4C)c3)c(F)c(N3CCN(CC(=O)OCC)CC3)c2F)c1
InChIInChI=1S/C30H33F2N7O5/c1-3-42-23(41)17-38-11-13-39(14-12-38)26-24(31)29(43-20-6-4-5-19(15-20)28-35-9-10-37(28)2)36-30(25(26)32)44-22-16-18(27(33)34)7-8-21(22)40/h4-8,15-16,40H,3,9-14,17H2,1-2H3,(H3,33,34)
InChIKeyGQYPNJNVERAXJA-UHFFFAOYSA-N
XLogP3.31
TPSA149.83 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.63
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]piperazin-1-yl]acetate (CID 135819648) is ethyl 2-[4-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]piperazin-1-yl]acetate is [H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(C4=NCCN4C)c3)c(F)c(N3CCN(CC(=O)OCC)CC3)c2F)c1.
What is the InChIKey of ethyl 2-[4-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]piperazin-1-yl]acetate?
The InChIKey is GQYPNJNVERAXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N7O5/c1-3-42-23(41)17-38-11-13-39(14-12-38)26-24(31)29(43-20-6-4-5-19(15-20)28-35-9-10-37(28)2)36-30(25(26)32)44-22-16-18(27(33)34)7-8-21(22)40/h4-8,15-16,40H,3,9-14,17H2,1-2H3,(H3,33,34).
What are the key properties of ethyl 2-[4-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]piperazin-1-yl]acetate?
ethyl 2-[4-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]piperazin-1-yl]acetate has a molecular weight of 609.63 g/mol, XLogP of 3.31, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]piperazin-1-yl]acetate is sourced from PubChem (CID 135819648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).