ethoxy-[[3-fluoro-4-[[4-[[6-[1-(4-hydroxybutyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid

C28H31F4N8O5P — CID 86697721

IUPACethoxy-[[3-fluoro-4-[[4-[[6-[1-(4-hydroxybutyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid
SMILESCCOP(=O)(O)Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(-c4cnn(CCCCO)c4)nc3C(=O)NC)n2)c(F)c1
InChIInChI=1S/C28H31F4N8O5P/c1-3-45-46(43,44)16-17-6-7-22(20(29)12-17)38-27-34-14-19(28(30,31)32)25(39-27)37-23-9-8-21(36-24(23)26(42)33-2)18-13-35-40(15-18)10-4-5-11-41/h6-9,12-15,41H,3-5,10-11,16H2,1-2H3,(H,33,42)(H,43,44)(H2,34,37,38,39)
InChIKeyHTSHHBNXMPZPEU-UHFFFAOYSA-N
MW666.57 g/mol
LogP5.23
Rot. Bonds14

About ethoxy-[[3-fluoro-4-[[4-[[6-[1-(4-hydroxybutyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid

ethoxy-[[3-fluoro-4-[[4-[[6-[1-(4-hydroxybutyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid (PubChem CID 86697721) has the molecular formula C28H31F4N8O5P and a molecular weight of 666.57 g/mol. Its IUPAC name is ethoxy-[[3-fluoro-4-[[4-[[6-[1-(4-hydroxybutyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid.

Molecular Properties

Compound Nameethoxy-[[3-fluoro-4-[[4-[[6-[1-(4-hydroxybutyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid
PubChem CID86697721
Molecular FormulaC28H31F4N8O5P
Molecular Weight666.57 g/mol
Exact Mass666.21
IUPAC Nameethoxy-[[3-fluoro-4-[[4-[[6-[1-(4-hydroxybutyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid
SMILESCCOP(=O)(O)Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(-c4cnn(CCCCO)c4)nc3C(=O)NC)n2)c(F)c1
InChIInChI=1S/C28H31F4N8O5P/c1-3-45-46(43,44)16-17-6-7-22(20(29)12-17)38-27-34-14-19(28(30,31)32)25(39-27)37-23-9-8-21(36-24(23)26(42)33-2)18-13-35-40(15-18)10-4-5-11-41/h6-9,12-15,41H,3-5,10-11,16H2,1-2H3,(H,33,42)(H,43,44)(H2,34,37,38,39)
InChIKeyHTSHHBNXMPZPEU-UHFFFAOYSA-N
XLogP5.23
TPSA176.41 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.57
LogP ≤ 55.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze ethoxy-[[3-fluoro-4-[[4-[[6-[1-(4-hydroxybutyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid 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 ethoxy-[[3-fluoro-4-[[4-[[6-[1-(4-hydroxybutyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid?
The IUPAC name of ethoxy-[[3-fluoro-4-[[4-[[6-[1-(4-hydroxybutyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid (CID 86697721) is ethoxy-[[3-fluoro-4-[[4-[[6-[1-(4-hydroxybutyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid.
What is the SMILES notation for ethoxy-[[3-fluoro-4-[[4-[[6-[1-(4-hydroxybutyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid?
The canonical SMILES for ethoxy-[[3-fluoro-4-[[4-[[6-[1-(4-hydroxybutyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid is CCOP(=O)(O)Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(-c4cnn(CCCCO)c4)nc3C(=O)NC)n2)c(F)c1.
What is the InChIKey of ethoxy-[[3-fluoro-4-[[4-[[6-[1-(4-hydroxybutyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid?
The InChIKey is HTSHHBNXMPZPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F4N8O5P/c1-3-45-46(43,44)16-17-6-7-22(20(29)12-17)38-27-34-14-19(28(30,31)32)25(39-27)37-23-9-8-21(36-24(23)26(42)33-2)18-13-35-40(15-18)10-4-5-11-41/h6-9,12-15,41H,3-5,10-11,16H2,1-2H3,(H,33,42)(H,43,44)(H2,34,37,38,39).
What are the key properties of ethoxy-[[3-fluoro-4-[[4-[[6-[1-(4-hydroxybutyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid?
ethoxy-[[3-fluoro-4-[[4-[[6-[1-(4-hydroxybutyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid has a molecular weight of 666.57 g/mol, XLogP of 5.23, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-[[3-fluoro-4-[[4-[[6-[1-(4-hydroxybutyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid is sourced from PubChem (CID 86697721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).