ethyl 2-[[[3-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2-fluorophenyl]sulfonylamino]methoxycarbonyl-methylamino]acetate

C29H28F3N5O6S — CID 53341601

IUPACethyl 2-[[[3-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2-fluorophenyl]sulfonylamino]methoxycarbonyl-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)OCNS(=O)(=O)c1cccc(-c2ccc(F)c(-c3nn(CC)cc3-c3ccncc3)c2F)c1F
InChIInChI=1S/C29H28F3N5O6S/c1-4-37-15-21(18-11-13-33-14-12-18)28(35-37)25-22(30)10-9-20(27(25)32)19-7-6-8-23(26(19)31)44(40,41)34-17-43-29(39)36(3)16-24(38)42-5-2/h6-15,34H,4-5,16-17H2,1-3H3
InChIKeyMSHJBULWYXEVJU-UHFFFAOYSA-N
MW631.63 g/mol
LogP4.58
Rot. Bonds11

About ethyl 2-[[[3-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2-fluorophenyl]sulfonylamino]methoxycarbonyl-methylamino]acetate

ethyl 2-[[[3-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2-fluorophenyl]sulfonylamino]methoxycarbonyl-methylamino]acetate (PubChem CID 53341601) has the molecular formula C29H28F3N5O6S and a molecular weight of 631.63 g/mol. Its IUPAC name is ethyl 2-[[[3-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2-fluorophenyl]sulfonylamino]methoxycarbonyl-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[[3-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2-fluorophenyl]sulfonylamino]methoxycarbonyl-methylamino]acetate
PubChem CID53341601
Molecular FormulaC29H28F3N5O6S
Molecular Weight631.63 g/mol
Exact Mass631.17
IUPAC Nameethyl 2-[[[3-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2-fluorophenyl]sulfonylamino]methoxycarbonyl-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)OCNS(=O)(=O)c1cccc(-c2ccc(F)c(-c3nn(CC)cc3-c3ccncc3)c2F)c1F
InChIInChI=1S/C29H28F3N5O6S/c1-4-37-15-21(18-11-13-33-14-12-18)28(35-37)25-22(30)10-9-20(27(25)32)19-7-6-8-23(26(19)31)44(40,41)34-17-43-29(39)36(3)16-24(38)42-5-2/h6-15,34H,4-5,16-17H2,1-3H3
InChIKeyMSHJBULWYXEVJU-UHFFFAOYSA-N
XLogP4.58
TPSA132.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.63
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl 2-[[[3-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2-fluorophenyl]sulfonylamino]methoxycarbonyl-methylamino]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-[[[3-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2-fluorophenyl]sulfonylamino]methoxycarbonyl-methylamino]acetate?
The IUPAC name of ethyl 2-[[[3-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2-fluorophenyl]sulfonylamino]methoxycarbonyl-methylamino]acetate (CID 53341601) is ethyl 2-[[[3-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2-fluorophenyl]sulfonylamino]methoxycarbonyl-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[[3-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2-fluorophenyl]sulfonylamino]methoxycarbonyl-methylamino]acetate?
The canonical SMILES for ethyl 2-[[[3-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2-fluorophenyl]sulfonylamino]methoxycarbonyl-methylamino]acetate is CCOC(=O)CN(C)C(=O)OCNS(=O)(=O)c1cccc(-c2ccc(F)c(-c3nn(CC)cc3-c3ccncc3)c2F)c1F.
What is the InChIKey of ethyl 2-[[[3-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2-fluorophenyl]sulfonylamino]methoxycarbonyl-methylamino]acetate?
The InChIKey is MSHJBULWYXEVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O6S/c1-4-37-15-21(18-11-13-33-14-12-18)28(35-37)25-22(30)10-9-20(27(25)32)19-7-6-8-23(26(19)31)44(40,41)34-17-43-29(39)36(3)16-24(38)42-5-2/h6-15,34H,4-5,16-17H2,1-3H3.
What are the key properties of ethyl 2-[[[3-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2-fluorophenyl]sulfonylamino]methoxycarbonyl-methylamino]acetate?
ethyl 2-[[[3-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2-fluorophenyl]sulfonylamino]methoxycarbonyl-methylamino]acetate has a molecular weight of 631.63 g/mol, XLogP of 4.58, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[3-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2-fluorophenyl]sulfonylamino]methoxycarbonyl-methylamino]acetate is sourced from PubChem (CID 53341601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).