ethyl 2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(diaminomethylideneamino)phenoxy]-3,5-difluoro-4-pyridinyl]amino]piperidin-1-yl]acetate

C28H32F2N8O5 — CID 135970803

IUPACethyl 2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(diaminomethylideneamino)phenoxy]-3,5-difluoro-4-pyridinyl]amino]piperidin-1-yl]acetate
SMILES[H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(N=C(N)N)c3)c(F)c(NC3CCN(CC(=O)OCC)CC3)c2F)c1
InChIInChI=1S/C28H32F2N8O5/c1-2-41-21(40)14-38-10-8-16(9-11-38)35-24-22(29)26(42-18-5-3-4-17(13-18)36-28(33)34)37-27(23(24)30)43-20-12-15(25(31)32)6-7-19(20)39/h3-7,12-13,16,39H,2,8-11,14H2,1H3,(H3,31,32)(H,35,37)(H4,33,34,36)
InChIKeyBZPPAJDUTLFEPI-UHFFFAOYSA-N
MW598.61 g/mol
LogP3.28
Rot. Bonds11

About ethyl 2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(diaminomethylideneamino)phenoxy]-3,5-difluoro-4-pyridinyl]amino]piperidin-1-yl]acetate

ethyl 2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(diaminomethylideneamino)phenoxy]-3,5-difluoro-4-pyridinyl]amino]piperidin-1-yl]acetate (PubChem CID 135970803) has the molecular formula C28H32F2N8O5 and a molecular weight of 598.61 g/mol. Its IUPAC name is ethyl 2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(diaminomethylideneamino)phenoxy]-3,5-difluoro-4-pyridinyl]amino]piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(diaminomethylideneamino)phenoxy]-3,5-difluoro-4-pyridinyl]amino]piperidin-1-yl]acetate
PubChem CID135970803
Molecular FormulaC28H32F2N8O5
Molecular Weight598.61 g/mol
Exact Mass598.25
IUPAC Nameethyl 2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(diaminomethylideneamino)phenoxy]-3,5-difluoro-4-pyridinyl]amino]piperidin-1-yl]acetate
SMILES[H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(N=C(N)N)c3)c(F)c(NC3CCN(CC(=O)OCC)CC3)c2F)c1
InChIInChI=1S/C28H32F2N8O5/c1-2-41-21(40)14-38-10-8-16(9-11-38)35-24-22(29)26(42-18-5-3-4-17(13-18)36-28(33)34)37-27(23(24)30)43-20-12-15(25(31)32)6-7-19(20)39/h3-7,12-13,16,39H,2,8-11,14H2,1H3,(H3,31,32)(H,35,37)(H4,33,34,36)
InChIKeyBZPPAJDUTLFEPI-UHFFFAOYSA-N
XLogP3.28
TPSA207.42 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.61
LogP ≤ 53.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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)-6-[3-(diaminomethylideneamino)phenoxy]-3,5-difluoro-4-pyridinyl]amino]piperidin-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(diaminomethylideneamino)phenoxy]-3,5-difluoro-4-pyridinyl]amino]piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(diaminomethylideneamino)phenoxy]-3,5-difluoro-4-pyridinyl]amino]piperidin-1-yl]acetate (CID 135970803) is ethyl 2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(diaminomethylideneamino)phenoxy]-3,5-difluoro-4-pyridinyl]amino]piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(diaminomethylideneamino)phenoxy]-3,5-difluoro-4-pyridinyl]amino]piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(diaminomethylideneamino)phenoxy]-3,5-difluoro-4-pyridinyl]amino]piperidin-1-yl]acetate is [H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(N=C(N)N)c3)c(F)c(NC3CCN(CC(=O)OCC)CC3)c2F)c1.
What is the InChIKey of ethyl 2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(diaminomethylideneamino)phenoxy]-3,5-difluoro-4-pyridinyl]amino]piperidin-1-yl]acetate?
The InChIKey is BZPPAJDUTLFEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N8O5/c1-2-41-21(40)14-38-10-8-16(9-11-38)35-24-22(29)26(42-18-5-3-4-17(13-18)36-28(33)34)37-27(23(24)30)43-20-12-15(25(31)32)6-7-19(20)39/h3-7,12-13,16,39H,2,8-11,14H2,1H3,(H3,31,32)(H,35,37)(H4,33,34,36).
What are the key properties of ethyl 2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(diaminomethylideneamino)phenoxy]-3,5-difluoro-4-pyridinyl]amino]piperidin-1-yl]acetate?
ethyl 2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(diaminomethylideneamino)phenoxy]-3,5-difluoro-4-pyridinyl]amino]piperidin-1-yl]acetate has a molecular weight of 598.61 g/mol, XLogP of 3.28, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(diaminomethylideneamino)phenoxy]-3,5-difluoro-4-pyridinyl]amino]piperidin-1-yl]acetate is sourced from PubChem (CID 135970803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).